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A dependency-free cross-platform swiss army knife for PDB files.
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus identical calculation but for FREE (Only for Academic community…
A Deep-learning based dOcking decoy eValuation mEthod