PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations
Maximilian Scheurer, Peter Rodenkirch, Marc Siggel, Rafael C. Bernardi, Klaus Schulten, Emad Tajkhorshid, Till Rudack
1.NIH Center for Macromolecular Modeling and Bioinformatics, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois
2.Department of Biochemistry, Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, Illinois
3.Department of Biophysics, Ruhr University Bochum, Bochum, Germany
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Protein contacts are vital in many biological processes. PyContact is a novel tool developed to identify, analyze, and visualize these contacts in molecular dynamics simulations.