ProtoCaller: Robust Automation of Binding Free Energy Calculations
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https://figshare.com/articles/dataset/ProtoCaller_Robust_Automation_of_Binding_Free_Energy_Calculations/12037242
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资源简介：
ProtoCaller
is a Python library distributed through Anaconda which
automates relative protein–ligand binding free energy calculations
in GROMACS. It links a number of popular specialized tools used to
perform protein setup and parametrization, such as PDB2PQR, Modeller,
and AmberTools. ProtoCaller supports commonly used AMBER force fields
with additional cofactor parameters, and AM1-BCC is used to derive
ligand charges. ProtoCaller also comes with an extensive PDB parser,
an enhanced maximum common substructure algorithm providing improved
ligand–ligand mapping, and a light GROMACS wrapper for running
multiple molecular dynamics simulations. ProtoCaller is highly relevant
to most researchers in the field of biomolecular simulation, allowing
a customizable balance between automation and user intervention.
创建时间：
2020-02-24
