We computed relative binding {free|totally free|free of charge|cost-free|absolutely free|no cost} energiesusing GPU accelerated Thermodynamic Integration (GPU-TI) ona dataset {originally|initially} assembled by Schrödinger,Inc.. {Using|Utilizing|Making use of|Employing|Working with|Applying} their GPU enabled {free|totally free|free of charge|cost-free|absolutely free|no cost} {energy|power} code (FEP+) andthe OPLS2.1 force field combined with REST2 enhanced sampling {approach|method|strategy},these authors obtained an {overall|general|all round} MUE of 0.9 kcal/mol and an {overall|general|all round} RMSD of1.14 kcal/mol. In our study {using|utilizing|making use of|employing|working with|applying} GPU-TI of AMBER withthe AMBER14SB/GAFF1.{8|eight} force field but {without|with out|without having|with no|devoid of|without the need of} enhancedsampling, we obtained an {overall|general|all round} MUE of 1.17 kcal/mol and anoverall RMSD of 1.50 kcal/mol for the 330 mutations contained {in this|within this} {data|information} set. 7-Bromo-2-naphthoic acid structure 4-Bromo-5-fluoro-2-methylpyridine structure PMID:35227773
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