CHARMM-GUI Free Energy Calculator for Practical Ligand Binding Free Energy Simulations with AMBER.

ABSTRACT: Alchemical free energy methods, such as free energy perturbation (FEP) and thermodynamic integration (TI), become increasingly popular and crucial for drug design and discovery. However, the system preparation of alchemical free energy simulation is an error-prone, time-consuming, and tedious process for a large number of ligands. To address this issue, we have recently presented CHARMM-GUI Free Energy Calculator that can provide input and postprocessing scripts for NAMD and GENESIS FEP molecular dynamics systems. In this work, we extended three submodules of Free Energy Calculator to work with the full suite of GPU-accelerated alchemical free energy methods and tools in AMBER, including input and postprocessing scripts. The BACE1 (β-secretase 1) benchmark set was used to val

SUBMITTER: Zhang H 

PROVIDER: S-EPMC8491128 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature