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

• Published in: The journal of physical chemistry. B Vol. 121; no. 16; pp. 4023 - 4039
• Main Authors: Wang, Lee-Ping, McKiernan, Keri A, Gomes, Joseph, Beauchamp, Kyle A, Head-Gordon, Teresa, Rice, Julia E, Swope, William C, Martínez, Todd J, Pande, Vijay S
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 27.04.2017
• Subjects: computer software; data collection; Databases, Protein; energy; Molecular Dynamics Simulation; physical chemistry; Protein Denaturation; proteins; Proteins - chemistry; Quantum Theory; Software; temperature; Thermodynamics; Water - chemistry

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 c...