Journal article Open Access

Unbiased Molecular Dynamics of 11 min Timescale Drug Unbinding Reveals Transition State Stabilizing Interactions

Lotz, Samuel; Dickson, Alex


JSON Export

{
  "files": [
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/all_hbond_cluster_inx_hits.csv"
      }, 
      "checksum": "md5:4ab7d0469b96c206937da8fcb710c9b0", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "all_hbond_cluster_inx_hits.csv", 
      "type": "csv", 
      "size": 428576
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/all_hbond_cluster_inx_hits_stats.csv"
      }, 
      "checksum": "md5:045172a70a59233f4a83e2f4601ec5a7", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "all_hbond_cluster_inx_hits_stats.csv", 
      "type": "csv", 
      "size": 46604
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/analysis.org"
      }, 
      "checksum": "md5:0e076b720b2e41ab705825db6f59c414", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "analysis.org", 
      "type": "org", 
      "size": 381714
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/AtomIndices.dat"
      }, 
      "checksum": "md5:ee84f9ca2f3aebc50a023973ec4032cb", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "AtomIndices.dat", 
      "type": "dat", 
      "size": 18885
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/bound_node_idxs.dat"
      }, 
      "checksum": "md5:9fbb1d97c672fef0ad692de6e1cd7915", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "bound_node_idxs.dat", 
      "type": "dat", 
      "size": 29
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/cluster_reps.csv"
      }, 
      "checksum": "md5:f1da423ff4dd3bf2d20ffd4e9241fa43", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "cluster_reps.csv", 
      "type": "csv", 
      "size": 32991
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/cluster_reps.dcd"
      }, 
      "checksum": "md5:53efd435ff91504be67d05df05e3854d", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "cluster_reps.dcd", 
      "type": "dcd", 
      "size": 122656276
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/clust.h5"
      }, 
      "checksum": "md5:a88333e7bfa39e606231c311c0b64856", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "clust.h5", 
      "type": "h5", 
      "size": 11155768
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/edges.csv"
      }, 
      "checksum": "md5:6bcf72505810eda9c5993a0ad93dc6cd", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "edges.csv", 
      "type": "csv", 
      "size": 742571
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/feature_types.csv"
      }, 
      "checksum": "md5:6bc7367878ea29c841da806a6270fec7", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "feature_types.csv", 
      "type": "csv", 
      "size": 109270
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/hbond_cluster_inx_hits.csv"
      }, 
      "checksum": "md5:0998d45055a01d407dc19ca060165d90", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "hbond_cluster_inx_hits.csv", 
      "type": "csv", 
      "size": 14811
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/hbond_inx_classes.csv"
      }, 
      "checksum": "md5:d4554fca90a27c238270778252b699c9", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "hbond_inx_classes.csv", 
      "type": "csv", 
      "size": 487953
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/hist.csv"
      }, 
      "checksum": "md5:bdb15b99a404de47179a7cfe4f7868f9", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "hist.csv", 
      "type": "csv", 
      "size": 34585434
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/inx_table.csv"
      }, 
      "checksum": "md5:129c6ce21e9f9e15ce941d2b424c27dd", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "inx_table.csv", 
      "type": "csv", 
      "size": 12158
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/kcenters.pkl"
      }, 
      "checksum": "md5:376677c61c9ff045be013eb39cf66782", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "kcenters.pkl", 
      "type": "pkl", 
      "size": 31215545
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/msm.pkl"
      }, 
      "checksum": "md5:9d2f906ee32372797e0c81402bc427d3", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "msm.pkl", 
      "type": "pkl", 
      "size": 63309953
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/nowater.pdb"
      }, 
      "checksum": "md5:9d0c3320f8098ce8f50fb731541ef186", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "nowater.pdb", 
      "type": "pdb", 
      "size": 393214
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/pair_features.pkl"
      }, 
      "checksum": "md5:6a05798e7d732af8b2c3704ff9c17fe1", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "pair_features.pkl", 
      "type": "pkl", 
      "size": 39975
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/sEH_coords.npy"
      }, 
      "checksum": "md5:0fd52ca29f2ad5d28354fdc700a48018", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "sEH_coords.npy", 
      "type": "npy", 
      "size": 121328
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/sEH.pdb"
      }, 
      "checksum": "md5:2b1471a5fc6944b84deb272e4b49e065", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "sEH.pdb", 
      "type": "pdb", 
      "size": 389087
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/TPPU_coords.npy"
      }, 
      "checksum": "md5:7797ea53d5eebef43a16de6794ed016c", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "TPPU_coords.npy", 
      "type": "npy", 
      "size": 1160
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/TPPU.mol"
      }, 
      "checksum": "md5:589ff058acf307d06ccf107630b3ecc3", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "TPPU.mol", 
      "type": "mol", 
      "size": 3129
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/tppu_net_nodes.csv"
      }, 
      "checksum": "md5:0f36eaebfda94367778d63d24fcc53d9", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "tppu_net_nodes.csv", 
      "type": "csv", 
      "size": 1089047
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/TPPU.pdb"
      }, 
      "checksum": "md5:91e1b2e359e8f66d237315189d24ec06", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "TPPU.pdb", 
      "type": "pdb", 
      "size": 3548
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/tppu_unbinding.gexf"
      }, 
      "checksum": "md5:db2e7796cc9cfa2a467ee5be23193f51", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "tppu_unbinding.gexf", 
      "type": "gexf", 
      "size": 12279477
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_001_000.dcd"
      }, 
      "checksum": "md5:6088db7c3755409a798590929aacb232", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_001_000.dcd", 
      "type": "dcd", 
      "size": 543182372
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_001_001.dcd"
      }, 
      "checksum": "md5:dd96295777eb8c92ae7c08cab56ed209", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_001_001.dcd", 
      "type": "dcd", 
      "size": 543182372
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_001_002.dcd"
      }, 
      "checksum": "md5:4e20275bf32363f3142a04f51d569099", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_001_002.dcd", 
      "type": "dcd", 
      "size": 543182372
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_001_003.dcd"
      }, 
      "checksum": "md5:de4f9ec8172cfea191c7e3c4b1e75061", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_001_003.dcd", 
      "type": "dcd", 
      "size": 543182372
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_001_004.dcd"
      }, 
      "checksum": "md5:16257a20b74514aabccee9714bd9a371", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_001_004.dcd", 
      "type": "dcd", 
      "size": 543182372
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_001_005.dcd"
      }, 
      "checksum": "md5:d7cdb163d106c19babd791506a129c07", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_001_005.dcd", 
      "type": "dcd", 
      "size": 543182372
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_001_006.dcd"
      }, 
      "checksum": "md5:88383861933a30fcc6294ba53d9f37a2", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_001_006.dcd", 
      "type": "dcd", 
      "size": 543182372
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_001_007.dcd"
      }, 
      "checksum": "md5:6857b3fb6612e5b7c70514fc3716f96a", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_001_007.dcd", 
      "type": "dcd", 
      "size": 543182372
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_002_000.dcd"
      }, 
      "checksum": "md5:e3af5593098a908823452e777fc2f205", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_002_000.dcd", 
      "type": "dcd", 
      "size": 547659316
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_002_001.dcd"
      }, 
      "checksum": "md5:939f5ea3c5aa685e3cd77006e4f7116f", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_002_001.dcd", 
      "type": "dcd", 
      "size": 547659316
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_002_002.dcd"
      }, 
      "checksum": "md5:8de5d660a85c805a1ce3bf57f904da67", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_002_002.dcd", 
      "type": "dcd", 
      "size": 547659316
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_002_003.dcd"
      }, 
      "checksum": "md5:7b1f914ebee6331e174e6d49cbd754ac", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_002_003.dcd", 
      "type": "dcd", 
      "size": 547659316
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_002_004.dcd"
      }, 
      "checksum": "md5:0f2554a8feb8f78f4b7ed23d2040de59", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_002_004.dcd", 
      "type": "dcd", 
      "size": 547659316
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_002_005.dcd"
      }, 
      "checksum": "md5:dc43e4cbbe73093ac752f8b8ba2fc18a", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_002_005.dcd", 
      "type": "dcd", 
      "size": 547659316
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_002_006.dcd"
      }, 
      "checksum": "md5:b698d1963ef9d8d859a656c8f5a709ee", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_002_006.dcd", 
      "type": "dcd", 
      "size": 547659316
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_002_007.dcd"
      }, 
      "checksum": "md5:0453293b5eced7e1818727f9446eab54", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_002_007.dcd", 
      "type": "dcd", 
      "size": 547659316
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_003_000.dcd"
      }, 
      "checksum": "md5:8f82c670ca6302a5fcc3bd066059236b", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_003_000.dcd", 
      "type": "dcd", 
      "size": 549069860
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_003_001.dcd"
      }, 
      "checksum": "md5:b84b411b84c9853b96a723c26d02f10a", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_003_001.dcd", 
      "type": "dcd", 
      "size": 549069860
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_003_002.dcd"
      }, 
      "checksum": "md5:24664e060c514dfa6f321e619d3658ac", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_003_002.dcd", 
      "type": "dcd", 
      "size": 549069860
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_003_003.dcd"
      }, 
      "checksum": "md5:f65fc7da2a0df5ad93adf0062703397d", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_003_003.dcd", 
      "type": "dcd", 
      "size": 549069860
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_003_004.dcd"
      }, 
      "checksum": "md5:863031e451d4b95f5a773d4c00c70c70", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_003_004.dcd", 
      "type": "dcd", 
      "size": 1533476
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_003_005.dcd"
      }, 
      "checksum": "md5:645cd34b1dbdaf533c487c00207b6ddd", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_003_005.dcd", 
      "type": "dcd", 
      "size": 1533476
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_003_006.dcd"
      }, 
      "checksum": "md5:b422689744dcd5c7b78050301a2611b1", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_003_006.dcd", 
      "type": "dcd", 
      "size": 548579236
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_003_007.dcd"
      }, 
      "checksum": "md5:9f53f6f6f161e1f696c57039eebc14e8", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_003_007.dcd", 
      "type": "dcd", 
      "size": 548579236
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_004_000.dcd"
      }, 
      "checksum": "md5:d25a9ef659f548acef9e4d2f8977daf8", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_004_000.dcd", 
      "type": "dcd", 
      "size": 671603204
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_004_001.dcd"
      }, 
      "checksum": "md5:79afe9f25456f810ca0cb3b2248be6e8", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_004_001.dcd", 
      "type": "dcd", 
      "size": 671725860
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_004_002.dcd"
      }, 
      "checksum": "md5:7f5411ae87050d0af364a37c69112a43", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_004_002.dcd", 
      "type": "dcd", 
      "size": 671725860
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_004_003.dcd"
      }, 
      "checksum": "md5:1b45d307f3ed8a457ea5b1a8c071cfaf", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_004_003.dcd", 
      "type": "dcd", 
      "size": 671848516
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_004_004.dcd"
      }, 
      "checksum": "md5:2fd3dde6710a444948076259438768f0", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_004_004.dcd", 
      "type": "dcd", 
      "size": 672461796
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_004_005.dcd"
      }, 
      "checksum": "md5:80db37c41cf59f24b79337d6d50382f7", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_004_005.dcd", 
      "type": "dcd", 
      "size": 672216484
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_004_006.dcd"
      }, 
      "checksum": "md5:43e5aa59968cc027d8a7b0e2e347d01c", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_004_006.dcd", 
      "type": "dcd", 
      "size": 672216484
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_004_007.dcd"
      }, 
      "checksum": "md5:5a31748865d88891c11bc718a6f1e9a3", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_004_007.dcd", 
      "type": "dcd", 
      "size": 671971172
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_005_000.dcd"
      }, 
      "checksum": "md5:596217f18c7e869b245b3d409d118a3b", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_005_000.dcd", 
      "type": "dcd", 
      "size": 684604740
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_005_001.dcd"
      }, 
      "checksum": "md5:072d83f4eed3a1b70e9d09d515ce7c3e", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_005_001.dcd", 
      "type": "dcd", 
      "size": 684359428
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_005_002.dcd"
      }, 
      "checksum": "md5:d49dbc71047ce7df1dff03e40c483626", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_005_002.dcd", 
      "type": "dcd", 
      "size": 684359428
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_005_003.dcd"
      }, 
      "checksum": "md5:d8f2e87314a9788b1f545fd9e9e9ef7f", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_005_003.dcd", 
      "type": "dcd", 
      "size": 684236772
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_005_004.dcd"
      }, 
      "checksum": "md5:5b04bf01528ee1ef246cc9ed939a1b6e", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_005_004.dcd", 
      "type": "dcd", 
      "size": 684114116
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_005_005.dcd"
      }, 
      "checksum": "md5:28a4359ab8f72de5f9d323c8551fc7de", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_005_005.dcd", 
      "type": "dcd", 
      "size": 684114116
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_005_006.dcd"
      }, 
      "checksum": "md5:ab66841e424466fdc5f58c7adb7c89a6", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_005_006.dcd", 
      "type": "dcd", 
      "size": 684236772
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_005_007.dcd"
      }, 
      "checksum": "md5:8706c78c8eb06ee4ad71c00e35b841fb", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_005_007.dcd", 
      "type": "dcd", 
      "size": 684114116
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_006_000.dcd"
      }, 
      "checksum": "md5:d421c3b89de5252954fc8c44d5e35463", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_006_000.dcd", 
      "type": "dcd", 
      "size": 679698500
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_006_001.dcd"
      }, 
      "checksum": "md5:4424d050f1c2a7990add1f3f54106c74", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_006_001.dcd", 
      "type": "dcd", 
      "size": 679575844
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_006_002.dcd"
      }, 
      "checksum": "md5:0f84d20f87971b5013a8ee90dec61ace", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_006_002.dcd", 
      "type": "dcd", 
      "size": 679698500
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_006_003.dcd"
      }, 
      "checksum": "md5:72962576a7042977c917340576b93ba6", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_006_003.dcd", 
      "type": "dcd", 
      "size": 679575844
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_006_004.dcd"
      }, 
      "checksum": "md5:ebf41495dcad20b6003bd2454284e64b", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_006_004.dcd", 
      "type": "dcd", 
      "size": 679453188
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_006_005.dcd"
      }, 
      "checksum": "md5:e489df92682c0565c37589d8f47893a9", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_006_005.dcd", 
      "type": "dcd", 
      "size": 679453188
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_006_006.dcd"
      }, 
      "checksum": "md5:60e69d161e58094b80b5c8fa60f81211", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_006_006.dcd", 
      "type": "dcd", 
      "size": 679575844
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_006_007.dcd"
      }, 
      "checksum": "md5:96e7165c0d0ae63b5f1b1100a525594d", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_006_007.dcd", 
      "type": "dcd", 
      "size": 679575844
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_000.dcd"
      }, 
      "checksum": "md5:1c37d73b20d984c2c9f5050d5c602e89", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_000.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_001.dcd"
      }, 
      "checksum": "md5:1e366f7905c985a5cd6349faf15e7518", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_001.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_002.dcd"
      }, 
      "checksum": "md5:a84b4be348391a51315290010a25dced", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_002.dcd", 
      "type": "dcd", 
      "size": 82547764
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_003.dcd"
      }, 
      "checksum": "md5:9e4713f97ece6be69ed33be2a3e53116", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_003.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_004.dcd"
      }, 
      "checksum": "md5:4ba1304cfec7a537e1dc2591c93afeb7", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_004.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_005.dcd"
      }, 
      "checksum": "md5:dccd0e2a8dccba109607227f0d569e9a", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_005.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_006.dcd"
      }, 
      "checksum": "md5:535f8126a73f73791811e0e976f8d66e", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_006.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_007.dcd"
      }, 
      "checksum": "md5:f191bcab32a85c84d6ff734d190f3424", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_007.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_008.dcd"
      }, 
      "checksum": "md5:30fad94341900d73b9421675094b88aa", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_008.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_009.dcd"
      }, 
      "checksum": "md5:1e0da880bb7d42844b71d7b65103cc48", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_009.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_010.dcd"
      }, 
      "checksum": "md5:d4d37ddb1f47fd9e02e024b9907cd3ab", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_010.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_011.dcd"
      }, 
      "checksum": "md5:f24e4197aa6568bffb0ed72f8bfd1fa3", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_011.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_012.dcd"
      }, 
      "checksum": "md5:1d2d3545f4f473d0e4fd9e683bc2b963", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_012.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_013.dcd"
      }, 
      "checksum": "md5:80d84c1da9a5859f29a2656a120be423", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_013.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_014.dcd"
      }, 
      "checksum": "md5:4daae274e93128c6ec1638ec12221525", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_014.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_015.dcd"
      }, 
      "checksum": "md5:358201966d21fc86bc2d1ae0d7d36eb3", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_015.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_016.dcd"
      }, 
      "checksum": "md5:d438b32e8866ee99f50f98bf48aea730", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_016.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_017.dcd"
      }, 
      "checksum": "md5:4b1503a9e35faf196e5760b46427ffc2", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_017.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_018.dcd"
      }, 
      "checksum": "md5:9f9d2dd3433ae5cd2e8fd195b55ce9ae", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_018.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_019.dcd"
      }, 
      "checksum": "md5:dc277aa9e363c40e33ce99359eb90b5a", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_019.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_020.dcd"
      }, 
      "checksum": "md5:fd3a0d9c855d129260a6cfb45e4bf5f9", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_020.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_021.dcd"
      }, 
      "checksum": "md5:b798208b75081bd78ba13a91f7c2b3c9", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_021.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_022.dcd"
      }, 
      "checksum": "md5:098866fdd73bd4e84234b1ed5fac3784", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_022.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_007_023.dcd"
      }, 
      "checksum": "md5:583a1823d7f5d8719983e93ece509c5a", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_007_023.dcd", 
      "type": "dcd", 
      "size": 82670420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_008_000.dcd"
      }, 
      "checksum": "md5:6516f31ad65be28f6767721af0a519eb", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_008_000.dcd", 
      "type": "dcd", 
      "size": 387102612
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_008_001.dcd"
      }, 
      "checksum": "md5:1b5246a1c73952a6c3945819a42eae70", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_008_001.dcd", 
      "type": "dcd", 
      "size": 387102612
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_008_002.dcd"
      }, 
      "checksum": "md5:fa55ee9d4169b53af15a27c5421f9874", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_008_002.dcd", 
      "type": "dcd", 
      "size": 387102612
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_008_003.dcd"
      }, 
      "checksum": "md5:b064a07471a876246d39d84371474ad4", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_008_003.dcd", 
      "type": "dcd", 
      "size": 387102612
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_008_004.dcd"
      }, 
      "checksum": "md5:df7db15104dd9e9782853d4a5fbc807d", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_008_004.dcd", 
      "type": "dcd", 
      "size": 387102612
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_008_005.dcd"
      }, 
      "checksum": "md5:ddcd2e4dc5aeb2578993a8ac847d3f87", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_008_005.dcd", 
      "type": "dcd", 
      "size": 387102612
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_008_006.dcd"
      }, 
      "checksum": "md5:29bdc5d03b3aa64dff391cd574b1a4f4", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_008_006.dcd", 
      "type": "dcd", 
      "size": 387102612
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_008_007.dcd"
      }, 
      "checksum": "md5:b73f5f354f98a5cbff491e4b7ce611e1", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_008_007.dcd", 
      "type": "dcd", 
      "size": 387102612
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_009_000.dcd"
      }, 
      "checksum": "md5:8d28719bd5b5131becbee5f2a5218802", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_009_000.dcd", 
      "type": "dcd", 
      "size": 657927060
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_009_001.dcd"
      }, 
      "checksum": "md5:54e6d7a54205599eb67fcd6b9bebc227", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_009_001.dcd", 
      "type": "dcd", 
      "size": 657927060
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_009_002.dcd"
      }, 
      "checksum": "md5:39fe164ffead8a36e8e2fb17b122639a", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_009_002.dcd", 
      "type": "dcd", 
      "size": 657927060
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_009_003.dcd"
      }, 
      "checksum": "md5:7e1cc347854f3ea872dfbc6c29da8f26", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_009_003.dcd", 
      "type": "dcd", 
      "size": 657927060
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_009_004.dcd"
      }, 
      "checksum": "md5:7853a341f4c959f8a03b0f785b5e07cd", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_009_004.dcd", 
      "type": "dcd", 
      "size": 657927060
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_009_005.dcd"
      }, 
      "checksum": "md5:3df840c32bf7e587829d2b9353133f9a", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_009_005.dcd", 
      "type": "dcd", 
      "size": 657927060
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_009_006.dcd"
      }, 
      "checksum": "md5:83cb11c7c6ddc463fd5f763181b7b775", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_009_006.dcd", 
      "type": "dcd", 
      "size": 657927060
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_009_007.dcd"
      }, 
      "checksum": "md5:3597089d7768fe36f4350caf72f657cb", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_009_007.dcd", 
      "type": "dcd", 
      "size": 657927060
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_010_000.dcd"
      }, 
      "checksum": "md5:037063a8d982421580f950a9585fe033", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_010_000.dcd", 
      "type": "dcd", 
      "size": 282722356
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_010_001.dcd"
      }, 
      "checksum": "md5:3311a473c91f570324d7f1b1570139e8", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_010_001.dcd", 
      "type": "dcd", 
      "size": 282599700
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_010_002.dcd"
      }, 
      "checksum": "md5:f2a8c080317c1dfed0d91180c9e5ceb9", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_010_002.dcd", 
      "type": "dcd", 
      "size": 282722356
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_010_003.dcd"
      }, 
      "checksum": "md5:ba8f86b43216034607966ec99dcaaede", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_010_003.dcd", 
      "type": "dcd", 
      "size": 282599700
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_010_004.dcd"
      }, 
      "checksum": "md5:831ac845fcae8ebc7d4b4855a3456dfc", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_010_004.dcd", 
      "type": "dcd", 
      "size": 282722356
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_010_005.dcd"
      }, 
      "checksum": "md5:c5afb04abba1f791dda38dee0ea7f4d8", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_010_005.dcd", 
      "type": "dcd", 
      "size": 281986420
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_010_006.dcd"
      }, 
      "checksum": "md5:1d51ac08136fe5e55840ded618c26fc1", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_010_006.dcd", 
      "type": "dcd", 
      "size": 282599700
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_010_007.dcd"
      }, 
      "checksum": "md5:dc8f3af1337e0d2713867ae090c48eda", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_010_007.dcd", 
      "type": "dcd", 
      "size": 282722356
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_011_000.dcd"
      }, 
      "checksum": "md5:57b80d4cc91e2e2acc8a1df79489d95d", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_011_000.dcd", 
      "type": "dcd", 
      "size": 159085108
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_011_001.dcd"
      }, 
      "checksum": "md5:794f6588f9c54a6b85c5087593769a77", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_011_001.dcd", 
      "type": "dcd", 
      "size": 158962452
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_011_002.dcd"
      }, 
      "checksum": "md5:08e7fb4da7ef5e27f71365aae36e67e9", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_011_002.dcd", 
      "type": "dcd", 
      "size": 159085108
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_011_003.dcd"
      }, 
      "checksum": "md5:3980a586d5d4c8faf9ff53f13e5329f9", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_011_003.dcd", 
      "type": "dcd", 
      "size": 158962452
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_011_004.dcd"
      }, 
      "checksum": "md5:90ac0a5ed92f9678e21e11fe83fc26e1", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_011_004.dcd", 
      "type": "dcd", 
      "size": 158962452
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_011_005.dcd"
      }, 
      "checksum": "md5:431f0ab13a188bb56a0f88baa43d8253", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_011_005.dcd", 
      "type": "dcd", 
      "size": 158962452
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_011_006.dcd"
      }, 
      "checksum": "md5:e691e572284e5237553afcb2c2310764", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_011_006.dcd", 
      "type": "dcd", 
      "size": 159085108
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_011_007.dcd"
      }, 
      "checksum": "md5:4c65356d2d43cd00e63b5c9345e468de", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_011_007.dcd", 
      "type": "dcd", 
      "size": 158471828
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_012_000.dcd"
      }, 
      "checksum": "md5:8c3ab74a17d432cf49163ddad2f7512f", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_012_000.dcd", 
      "type": "dcd", 
      "size": 142894516
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_012_001.dcd"
      }, 
      "checksum": "md5:c5315a85662116e9e08d1de784d93ab3", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_012_001.dcd", 
      "type": "dcd", 
      "size": 142771860
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_012_002.dcd"
      }, 
      "checksum": "md5:4b019a84862706999738c57dc34c4948", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_012_002.dcd", 
      "type": "dcd", 
      "size": 142771860
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_012_003.dcd"
      }, 
      "checksum": "md5:62aba68ecbc800bd361dd50f7536ea9e", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_012_003.dcd", 
      "type": "dcd", 
      "size": 142771860
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_012_004.dcd"
      }, 
      "checksum": "md5:977fab814dd6c3583fe59f83a4ccbb9a", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_012_004.dcd", 
      "type": "dcd", 
      "size": 142771860
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_012_005.dcd"
      }, 
      "checksum": "md5:cf0bec992573000f6877bba6d028e170", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_012_005.dcd", 
      "type": "dcd", 
      "size": 142771860
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_012_006.dcd"
      }, 
      "checksum": "md5:61caccac2b528f3a7c964cc60809358e", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_012_006.dcd", 
      "type": "dcd", 
      "size": 142771860
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/traj_012_007.dcd"
      }, 
      "checksum": "md5:1cda88ca0026c41351fd1a071dc1b91a", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "traj_012_007.dcd", 
      "type": "dcd", 
      "size": 142526548
    }, 
    {
      "links": {
        "self": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88/unbound_basin_0.4.dat"
      }, 
      "checksum": "md5:e61a933e88875f8767cf0141822608c0", 
      "bucket": "75533d20-cb22-4bdb-988e-16fcecdafe88", 
      "key": "unbound_basin_0.4.dat", 
      "type": "dat", 
      "size": 160
    }
  ], 
  "owners": [
    18884
  ], 
  "doi": "10.5281/zenodo.1021565", 
  "stats": {
    "version_unique_downloads": 94.0, 
    "unique_views": 144.0, 
    "views": 154.0, 
    "version_views": 154.0, 
    "unique_downloads": 94.0, 
    "version_unique_views": 144.0, 
    "volume": 25842609811.0, 
    "version_downloads": 189.0, 
    "downloads": 189.0, 
    "version_volume": 25842609811.0
  }, 
  "links": {
    "doi": "https://doi.org/10.5281/zenodo.1021565", 
    "conceptdoi": "https://doi.org/10.5281/zenodo.1021564", 
    "bucket": "https://zenodo.org/api/files/75533d20-cb22-4bdb-988e-16fcecdafe88", 
    "conceptbadge": "https://zenodo.org/badge/doi/10.5281/zenodo.1021564.svg", 
    "html": "https://zenodo.org/record/1021565", 
    "latest_html": "https://zenodo.org/record/1021565", 
    "badge": "https://zenodo.org/badge/doi/10.5281/zenodo.1021565.svg", 
    "latest": "https://zenodo.org/api/records/1021565"
  }, 
  "conceptdoi": "10.5281/zenodo.1021564", 
  "created": "2018-01-03T16:39:33.547367+00:00", 
  "updated": "2020-01-20T14:40:36.102710+00:00", 
  "conceptrecid": "1021564", 
  "revision": 5, 
  "id": 1021565, 
  "metadata": {
    "access_right_category": "success", 
    "doi": "10.5281/zenodo.1021565", 
    "description": "<p>Abstract: Ligand (un)binding kinetics is being recognized as a determinant of drug specificity and efficacy<br>\nin an increasing number of systems. However, the calculation of kinetics and the simulation of<br>\ndrug unbinding is more difficult than computing thermodynamic quantities, such as binding free<br>\nenergies. Here we present the first full simulations of an unbinding process at pharmacologi-<br>\ncally relevant timescales (11 min), without the use of biasing forces, detailed prior knowledge, or<br>\nspecialized processors using the weighted ensemble based algorithm, WExplore. These simula-<br>\ntions show the inhibitor TPPU unbinding from its enzyme target soluble epoxide hydrolase (sEH),<br>\nwhich is a clinically relevant target that has attracted interest in kinetics optimization in order<br>\nto increase efficacy. We make use of conformation space networks (CSNs) that allow us to con-<br>\nceptualize unbinding not just as a linear process, but as a network of interconnected states that<br>\nconnect the bound and unbound states. This allows us to visualize patterns in hydrogen-bonding,<br>\nsolvation, and non-equilibrium free energies, without projection onto progress coordinates. The<br>\ntopology and layout of the network reveal multiple unbinding pathways, and other rare events,<br>\nsuch as the reversal of ligand orientation within the binding site. Furthermore, we make a pre-<br>\ndiction of the transition state ensemble, using transition path theory, and identify protein-ligand<br>\ninteractions which are stabilizing to the transition state. Additionally, we uncover trends in ligand<br>\nand binding site solvation that corroborate experimental evidence from more classical structure<br>\nkinetics relationships (SKRs) and generates new questions as to the role of drug modifications in<br>\nkinetics optimization. Finally, from the 75 observed unbinding events we calculate a residence<br>\ntime, 42 s, within 2 orders of magnitude from the experimental residence time of 11 min, which<br>\nis just outside the standard error of the calculation.</p>\n\n<p>Contents: This data repository contains the trajectories as well as the WExplore data used to keep track of cloning and merging, initial structures, clustering results, and key tables of results from the analysis. A full analysis &quot;notebook&quot; is also provided in the org-mode format.</p>", 
    "language": "eng", 
    "title": "Unbiased Molecular Dynamics of 11 min Timescale Drug Unbinding Reveals Transition State Stabilizing Interactions", 
    "license": {
      "id": "CC-BY-4.0"
    }, 
    "journal": {
      "title": "Journal of the American Chemcial Society"
    }, 
    "relations": {
      "version": [
        {
          "count": 1, 
          "index": 0, 
          "parent": {
            "pid_type": "recid", 
            "pid_value": "1021564"
          }, 
          "is_last": true, 
          "last_child": {
            "pid_type": "recid", 
            "pid_value": "1021565"
          }
        }
      ]
    }, 
    "keywords": [
      "molecular-dynamics", 
      "ligand-unbinding", 
      "weighted-ensemble", 
      "WExplore", 
      "drug-design", 
      "long-timescale-molecular-processes"
    ], 
    "publication_date": "2017-10-30", 
    "creators": [
      {
        "orcid": "0000-0001-6159-615X", 
        "affiliation": "Michigan State University", 
        "name": "Lotz, Samuel"
      }, 
      {
        "orcid": "0000-0002-9640-1380", 
        "affiliation": "Michigan State University", 
        "name": "Dickson, Alex"
      }
    ], 
    "access_right": "open", 
    "resource_type": {
      "subtype": "article", 
      "type": "publication", 
      "title": "Journal article"
    }, 
    "related_identifiers": [
      {
        "scheme": "doi", 
        "identifier": "10.1021/jacs.7b08572", 
        "relation": "isSupplementTo"
      }, 
      {
        "scheme": "doi", 
        "identifier": "10.5281/zenodo.1021564", 
        "relation": "isVersionOf"
      }
    ]
  }
}
154
189
views
downloads
All versions This version
Views 154154
Downloads 189189
Data volume 25.8 GB25.8 GB
Unique views 144144
Unique downloads 9494

Share

Cite as