Published July 10, 2017
| Version v1
Dataset
Open
Atomistic Fingerprint of Hyaluronan-CD44 Binding: Umbrella Sampling Data, Crystallographic Mode
Authors/Creators
- 1. Tampere University of Technology, Tampere, Finland
- 2. University of Helsinki, Helsinki, Finland
- 3. Institute of Organic Chemistry and Biochemistry, The Czech Academy of Sciences, Prague, Czech Republic
Description
Simulation files (Gromacs 4.6.7 format) for the "Free Energy" simulations of crystallographic mode in Ref. [1].
Files include:
-trajectories (.xtc) that are saved every 100ps
-initial structures (.gro),
-run input files (.tpr)
-simulation parameter files (.mdp)
-system topology file (.top)
-topology files included in the system topology file (.itp)
'pullx' ('and pullx2' files, which contain data from the last 80ns) are used to constuct the free energy profile. Command for building the free energy profile is included in 'wham.sh'
[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)
Files
Files
(31.7 GB)
| Name | Size | Download all |
|---|---|---|
|
md5:d81bf822401b06a3d57b44af8bbd03c3
|
680.4 kB | Download |
|
md5:4f3d0595b91e9461c9ab23973b842e30
|
52.9 kB | Download |
|
md5:6fea3e890c887f953ab40f8155d8183a
|
88.8 kB | Download |
|
md5:de5ed618c8ff8bec1ad5c91adc988a34
|
3.1 MB | Download |
|
md5:2f76f59384191531932588e4a3ae33c8
|
5.6 kB | Download |
|
md5:3661c7c13f6e929ded191e2b3f868d55
|
7.1 MB | Download |
|
md5:323d617e470d2cc796fadfafc004fff2
|
4.0 MB | Download |
|
md5:163089dc43f03d85166c44ee883a073a
|
1.5 GB | Download |
|
md5:fed6e8f92bf3da4e438b8152b8264031
|
7.1 MB | Download |
|
md5:059985ba8fc90bd8fac70d8d09b7d826
|
4.0 MB | Download |
|
md5:0320029287dea08f23a7ff65cce94156
|
1.5 GB | Download |
|
md5:45d7fb083266564aaefee86885029814
|
7.1 MB | Download |
|
md5:afad40bc50d8e7f33d70ce7ed622979d
|
4.0 MB | Download |
|
md5:0bafe24ca07e81249342fd817bad25f4
|
1.5 GB | Download |
|
md5:d0a541b461ba83023b7b3efc7ce05711
|
7.1 MB | Download |
|
md5:42e886064127960819a381e686f038a3
|
4.0 MB | Download |
|
md5:79b0435796eb6eb6e33661b9c4780729
|
1.5 GB | Download |
|
md5:8ac3a8fcbe9e0cb8c8c58352d2eab406
|
570.0 MB | Download |
|
md5:c2ea1322bec2927fd19b159092b8c852
|
570.0 MB | Download |
|
md5:9333400e7729e3f98e298602402b0efb
|
569.2 MB | Download |
|
md5:b6d4085a73b3c880f299b8f0fbd5d68f
|
568.5 MB | Download |
|
md5:01a19a15a0ea5d32d80d390b24889f7d
|
3.5 MB | Download |
|
md5:4d14c1fd923e9f8bc09e9bad424875fe
|
380.1 MB | Download |
|
md5:7a4af4b9451e551c3c7445ecda4d24d6
|
3.5 MB | Download |
|
md5:7965a183c962f91b233887b945d8f116
|
380.1 MB | Download |
|
md5:1e6995b5502ec1dbdae391d24004eaca
|
3.5 MB | Download |
|
md5:c2f4021d77d7159ff6e5c1e0b601f3d1
|
380.1 MB | Download |
|
md5:80f77bacc0008fb9a8a3c03e17bf1e12
|
3.5 MB | Download |
|
md5:5f7314c73d72d6c50485faf3b8aff757
|
380.1 MB | Download |
|
md5:c3c6defe69d671c2414e4c879b5bc642
|
3.5 MB | Download |
|
md5:62c79b110ac4f98fbb39148b358917a3
|
380.1 MB | Download |
|
md5:e2568a2517123e433aaba39fd342311c
|
3.5 MB | Download |
|
md5:0f6c130dc8dcff0a53153387a4bcc073
|
380.1 MB | Download |
|
md5:4ec7c308c83868f6f5312a2f24232e22
|
3.5 MB | Download |
|
md5:6d3f57ea32079b856f3c05a45d0d3d37
|
380.1 MB | Download |
|
md5:ea5461f2a33fbe51d1acbf0eab5bbe00
|
3.5 MB | Download |
|
md5:5bb923c01141fb9bd671326ce65c94e4
|
380.1 MB | Download |
|
md5:0b135c20e7ef7146d7bbcba93c895845
|
3.5 MB | Download |
|
md5:b2d6650a21daabcba3a23cf3b9892684
|
380.1 MB | Download |
|
md5:941a000e380a6788a201b6fa3fd78a31
|
3.5 MB | Download |
|
md5:0943143a399420a20427772b7b23d320
|
380.1 MB | Download |
|
md5:7d9773e99e55165a119fc5abf047d9f1
|
3.5 MB | Download |
|
md5:5b1f8a28cf5e73519c2df4aa61427aa2
|
380.1 MB | Download |
|
md5:1b32e37e2183cfaa7367247625609f1a
|
3.5 MB | Download |
|
md5:96a936eebea287f48b7fcbe37ee61b94
|
380.1 MB | Download |
|
md5:9cdeeb782219b6f850793065e79ef976
|
3.5 MB | Download |
|
md5:f51c529cbc7515fabe79aa6edeb87863
|
380.1 MB | Download |
|
md5:4ead9fb05a84c3347d8035ea7fa21958
|
3.5 MB | Download |
|
md5:7cbcef2429f9b2e0ab14ae4848af6902
|
380.1 MB | Download |
|
md5:f4812c92a05d5b5a1206a93ce8796dd0
|
3.5 MB | Download |
|
md5:ad795e724b191ea5b1d6c9cde8dcb925
|
380.1 MB | Download |
|
md5:8bb658dccafeb498e384c926fb0cba2a
|
3.5 MB | Download |
|
md5:fb69c28c4f3af45b260bcbf9cd9b2969
|
380.1 MB | Download |
|
md5:5f5db50e0c741f7df93e431b33655ef1
|
3.5 MB | Download |
|
md5:e5310df2714308706e2e9ab2d9d5e825
|
380.1 MB | Download |
|
md5:b79fd4b9a79b170cfd570cefa5887b9d
|
3.5 MB | Download |
|
md5:b85ccce47da48765368b5cfe7b543dea
|
380.1 MB | Download |
|
md5:d413f013fb8ed44d926681a859f3403c
|
3.5 MB | Download |
|
md5:c233260bee827e3d4c36c33373b60a24
|
380.1 MB | Download |
|
md5:ef885009bde037b519e412d903495011
|
3.5 MB | Download |
|
md5:f108611e94de1192066198eb04a3477d
|
380.1 MB | Download |
|
md5:33d2df221c5157d209f2c029c5b1b62b
|
3.5 MB | Download |
|
md5:28c23781fc12d3969d84c49ce11eb1ac
|
380.1 MB | Download |
|
md5:f336140d63ea02dd0dce1db8d06b31bb
|
3.5 MB | Download |
|
md5:5af63a02e17bd38f131d782886a0e0d0
|
380.1 MB | Download |
|
md5:54552bc467aaa6b165dcf42179021468
|
3.5 MB | Download |
|
md5:199666023c446bc92f193ef8dff35d3d
|
380.1 MB | Download |
|
md5:8be012d9fcf941b4fd21b53db1e21b44
|
3.5 MB | Download |
|
md5:ce3f5b447c28b892ed13ffeca1f7029e
|
380.1 MB | Download |
|
md5:60db3726a4fd815068c09adfe82b9939
|
3.5 MB | Download |
|
md5:eec272b6e9a3ab00a1c8b70c584a854d
|
380.1 MB | Download |
|
md5:ae45b020256cbcd405d57b9eda943df6
|
3.5 MB | Download |
|
md5:b6841efa03fcee7a092a24c97654b15f
|
380.1 MB | Download |
|
md5:5535b1c9adca0f13392bb2efd884086b
|
3.5 MB | Download |
|
md5:086ba5d11a306bcd55fce8508e2d0708
|
380.1 MB | Download |
|
md5:72136785e091735df5bf33eb4553d3a1
|
3.5 MB | Download |
|
md5:4ee79fa31cfea801df74be2d4cfc35ba
|
380.1 MB | Download |
|
md5:ac668de117c111f09289803a2b6e721f
|
3.5 MB | Download |
|
md5:ff6a32b89ffd6501aaf653b06c60e941
|
380.1 MB | Download |
|
md5:3bf1284353f6a25e7a512858aef3cbce
|
3.5 MB | Download |
|
md5:006748159a3b889cbca000eb0507598f
|
380.1 MB | Download |
|
md5:c9f4c917aff47e0b80b08b1c2427c3e2
|
3.5 MB | Download |
|
md5:c597d38437131ea45fe3db8208d13dd0
|
380.1 MB | Download |
|
md5:143f28181ded758663d3d603dc95bbc6
|
3.5 MB | Download |
|
md5:f45c3df4fee345db14aaed89eaa08cdd
|
380.1 MB | Download |
|
md5:4bf99901b816bd48de6ec882d02c332b
|
103.4 MB | Download |
|
md5:7103af1b837ed8a7a092d18b84bdcec6
|
103.4 MB | Download |
|
md5:c7f5e98220429ec04766290c65e4b005
|
103.4 MB | Download |
|
md5:809ab087ff8fb943ca48b5243d04844c
|
103.4 MB | Download |
|
md5:4b01830393be7cebad2c2c0ff259aace
|
103.4 MB | Download |
|
md5:2ee8088bfad36cd0cba8291ce5c7f40d
|
103.4 MB | Download |
|
md5:6cc869a164055a5dc57a68337c75e729
|
103.4 MB | Download |
|
md5:a9c842db232705fa532de88b1f29ab8e
|
103.4 MB | Download |
|
md5:b1cdcb40563b9a27d4abf8434bac9563
|
103.4 MB | Download |
|
md5:c6cfee2e873c40dad646df16ac324d41
|
103.4 MB | Download |
|
md5:52c13c04cb0e3501dd30dd72a597a12d
|
103.4 MB | Download |
|
md5:28dfed23b205ff3c5d7db81a8796cb69
|
103.4 MB | Download |
|
md5:8fc004553b30f67b466af51058162b9c
|
103.4 MB | Download |
|
md5:0ae1e15a803c495a5d68fe7993e77c72
|
103.4 MB | Download |
|
md5:0c4a8a8cb945ee3a50cbcc3c45f7b9e0
|
103.4 MB | Download |
|
md5:8cdf0033a24b1af2539346a026c8dcca
|
103.4 MB | Download |
|
md5:39c8b8f713f10eebdcf6aba0e8fe3b6d
|
103.4 MB | Download |
|
md5:369803eee9be05bd3c4bf70c0be54695
|
103.4 MB | Download |
|
md5:ef0ed6fcb9534f424f447d58d7865909
|
103.4 MB | Download |
|
md5:8d5e64cdc6d476c9cc8c4d782569adb4
|
103.4 MB | Download |
|
md5:7f4dd79d5b4f091ece8a3c06a10b75a0
|
103.4 MB | Download |
|
md5:aba2bd77c9bc0b5ec73e52eeee2c0f15
|
103.4 MB | Download |
|
md5:85b16b748a20ef677ef11254b4ba8c7f
|
103.4 MB | Download |
|
md5:07915468d406fd0cc75206611f5255a9
|
103.4 MB | Download |
|
md5:16100deeca12a7dbde1465e9c542ad83
|
103.4 MB | Download |
|
md5:56e62618d0ebbaf13702297178dcb4ca
|
103.4 MB | Download |
|
md5:21359bb3e825da0b21cb407196f257ef
|
103.4 MB | Download |
|
md5:b8b8114071944b96e241f9d72f780eec
|
103.4 MB | Download |
|
md5:9ca74db246f8378dcb7406aebf43d57b
|
103.4 MB | Download |
|
md5:8eb225a85d23ae64c1d938ec5c1bc8b2
|
103.4 MB | Download |
|
md5:3014541671a3a47fe7be703017781bb7
|
103.4 MB | Download |
|
md5:944589c99590650d336b0712f75e6868
|
103.4 MB | Download |
|
md5:de75c21308983e677abaf057b9cd9ada
|
138.3 MB | Download |
|
md5:18f676c1f3132cca90e27a0e772f0180
|
138.3 MB | Download |
|
md5:76af245dc12299d44c7717f3fc11b585
|
133.3 MB | Download |
|
md5:21f539e5d44abc7834e4a8dc1087dd62
|
133.3 MB | Download |
|
md5:b304ac3da3bedd8bdb42b0fb865db141
|
133.3 MB | Download |
|
md5:46a9116dd566ddd7e98b12c5b5382996
|
133.3 MB | Download |
|
md5:985a02a1a24e40945127811f2042008f
|
133.3 MB | Download |
|
md5:0a8052e13b254ba808435867653151a8
|
133.3 MB | Download |
|
md5:f1b18738259d94cd15ad9a74aaf4d7f8
|
133.3 MB | Download |
|
md5:911946765dc36f27d738b97967b542b5
|
133.3 MB | Download |
|
md5:6680192ecbd615f1920a7115eda94c68
|
133.3 MB | Download |
|
md5:b437536ad1a5f39fa5ea6522bdb44196
|
133.3 MB | Download |
|
md5:e2e90722ea152ff3c66e93ce67aff972
|
138.3 MB | Download |
|
md5:1c42dd7acf6260e49f9ccb02d4fbe07d
|
133.3 MB | Download |
|
md5:396482b632722bb3598dc274b80039da
|
133.3 MB | Download |
|
md5:6b17db11cfc765f2fc4842104110750e
|
133.3 MB | Download |
|
md5:c5fb5f8f3a069958aeec0176a9eed9b0
|
133.3 MB | Download |
|
md5:7ded4ae70b70850720a86659cb011660
|
133.3 MB | Download |
|
md5:c000e9793040a8868e5b90988fd7d790
|
133.3 MB | Download |
|
md5:8c4d138782f797ade0f3676e080172d0
|
133.3 MB | Download |
|
md5:a655ad7d4f88439c1512d26d9ed0e927
|
133.3 MB | Download |
|
md5:a80146d0fd8542481875ce0aa7af2610
|
133.3 MB | Download |
|
md5:bb8437b22e5b696dc8888d01a0c539f5
|
133.3 MB | Download |
|
md5:9be14909c845ae6c300769cfede5ba43
|
138.3 MB | Download |
|
md5:64f02064611e47769c9d60e486d9d2ad
|
133.3 MB | Download |
|
md5:e327eb11b00c6df68e771fda2427187f
|
133.3 MB | Download |
|
md5:704f29f2982d3f09afa6bbbb77453902
|
137.2 MB | Download |
|
md5:8158efaf1e4cd6c8016624dbffa9aa97
|
134.4 MB | Download |
|
md5:762e8905c27f7adb3bb0357b5382f826
|
133.3 MB | Download |
|
md5:75f6180106dcd71b0dda293f4a9ae5f1
|
133.3 MB | Download |
|
md5:500bdaa14fee42a2039abffb854d35a9
|
133.3 MB | Download |
|
md5:b8802643568aa1489adc1fe1bc82277c
|
133.3 MB | Download |
|
md5:7f68fcf2cd4b801a90527067ed4a71b7
|
800.0 MB | Download |
|
md5:01a03df6a99edf68fd650f16f01c8552
|
800.0 MB | Download |
|
md5:fb0d163d9c855281e68c6b536eeb926d
|
800.0 MB | Download |
|
md5:61688412b67a5c120a585cc8f920f487
|
800.0 MB | Download |
|
md5:5c6ba44669029738bfb4477d4790c5b8
|
410 Bytes | Download |
|
md5:623bbecc0f6a7fb30a28758d936aa800
|
7.1 MB | Download |
|
md5:16612c380675c787499141357d8aac01
|
7.1 MB | Download |
|
md5:dd71e97f3e995329a677f9ccd5c51bdf
|
7.1 MB | Download |
|
md5:7ecdbe2d3c04466790bc450642103123
|
7.1 MB | Download |
|
md5:038b9fddc29b8f8d3da0a828afda8c7c
|
7.1 MB | Download |
|
md5:fbff91c6ce75d88cce22d07e228d4121
|
7.1 MB | Download |
|
md5:eb03b172dd9d4994940f6d34d9eac4ff
|
7.1 MB | Download |
|
md5:e009523b78bf81cf614ddf3ec35051dd
|
7.1 MB | Download |
|
md5:f39b2042fae9f277cdc2f08daceb4aaf
|
7.1 MB | Download |
|
md5:9fb527ce47368a07e2e855e408e45716
|
7.1 MB | Download |
|
md5:536bc742689911f514e14725da647471
|
7.1 MB | Download |
|
md5:3d839d58ba7f4c648663cdb1735c4096
|
7.1 MB | Download |
|
md5:ef82f250465ed74f46202a4400891315
|
7.1 MB | Download |
|
md5:204ceee2fa81ad8d0de0577014844dbf
|
7.1 MB | Download |
|
md5:0b387e1e2e3412724d17b16c9dcb9544
|
7.1 MB | Download |
|
md5:f0c31f1746ca9ec2b6a95a4ddc38029a
|
7.1 MB | Download |
|
md5:a8bbc9726bd6b5f3768a404facebfb94
|
7.1 MB | Download |
|
md5:d0e63f8520fd5ee3ace7a3bbe7240b51
|
7.1 MB | Download |
|
md5:02c404cc07760d127daf894ae1da13d5
|
7.1 MB | Download |
|
md5:5cd074d553d8d94e7ff6e5234b2bc58f
|
7.1 MB | Download |
|
md5:d99348418af827880e9ed9d2def9db3e
|
7.1 MB | Download |
|
md5:59ffad4074071b037ae6b9f8c8e9faf3
|
7.1 MB | Download |
|
md5:b9bac436c306a99b2358c8ebd3fbacad
|
7.1 MB | Download |
|
md5:a9927930c2743fb9266bb2219cb75b03
|
7.1 MB | Download |
|
md5:51fe5f01f4040a21912332ae88c0ecc9
|
7.1 MB | Download |
|
md5:1d56382866652b7439e60998f404f821
|
7.1 MB | Download |
|
md5:4196018c0ec3b2199ae627b99b0a768e
|
7.1 MB | Download |
|
md5:334094d4c61b8bd3b9e5b442e1747999
|
7.1 MB | Download |
|
md5:875f79dc5e0a28f3b7224a781c0585c4
|
7.1 MB | Download |
|
md5:5e943d2ad870a5c6ef04659ff0b759f7
|
7.1 MB | Download |
|
md5:b51d5e90534082b05985c77ae7876456
|
7.1 MB | Download |
|
md5:c454e4aa858e4e879b8755ecf4ed60b6
|
7.1 MB | Download |
|
md5:890c4c7d517d9ddddb0b281e5775623c
|
794 Bytes | Download |
|
md5:27709055070f475257e06566d73eb8cc
|
350 Bytes | Download |
|
md5:dd25160a6d8f2f33e0e777bac5b98ae5
|
139 Bytes | Download |