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- W4211210327 abstract "AMBER has supported alchemical free energy simulation and has been used for drug design research for decades since the 1980s. However, the system preparation of alchemical free energy simulation is a time-consuming and error-prone 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 AMBER-TI free energy calculations. In particular, CHARMM-GUI supports various AMBER force fields (FFs) and researchers can choose any FF combinations based on their preference and research need." @default.
- W4211210327 created "2022-02-13" @default.
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- W4211210327 date "2022-02-01" @default.
- W4211210327 modified "2023-09-26" @default.
- W4211210327 title "Comparison of different force field combinations for ligand binding free energy calculations with amber" @default.
- W4211210327 doi "https://doi.org/10.1016/j.bpj.2021.11.2446" @default.
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