WatCon: A Python Tool for Analysis of Conserved Water Networks Across Protein Families

This repository contains the input files and instructions necessary to replicate the WatCon analysis and molecular dynamics simulations described in the manuscript WatCon: A Python Tool for Analysis of Conserved Water Networks Across Protein Families. The repository is organized in the following manner:

MD
├── input_files_dehalogenases
├── input_files_ptp1b
├── starting_structures_linB
├── starting_structures_ptp1b
├── sample_submission.sh
WatCon
├── PTP1B_only
    ├── pdbs_all.zip
    ├── pdbs_closed.zip
    ├── alignment.txt
    ├── all_fastas.fa
    ├── input_static.txt
    ├── input_dynamic_open.txt
    ├── input_dynamic_closed.txt
    ├── submit_runs_open.sh
    ├── submit_runs_closed.sh
├── PTPs_combined
    ├── pdbs.zip
    ├── alignment.txt
    ├── all_fastas.fa
    ├── input_static.txt
├── TPIs_combined
    ├── pdbs.zip
    ├── alignment.txt
    ├── all_fastas.fa
    ├── input_static.txt
├── LinB_MD
    ├── input_dynamic.txt