Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15.

Abstract

The increasing availability of high-quality experimental data and first-principles calculations creates opportunities for developing more accurate empirical force fields for simulation of proteins. We developed the AMBER-FB15 protein force field by building a high-quality quantum chemical data set consisting of comprehensive potential energy scans and… (More)
DOI: 10.1021/acs.jpcb.7b02320

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