ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution-Reference-Cited by-同舟云学术

ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution

Published:2019-11-12 Issue:1 Volume:16 Page:528-552
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Tian Chuan¹²^ORCID,Kasavajhala Koushik¹²,Belfon Kellon A. A.¹²,Raguette Lauren¹²,Huang He¹²^ORCID,Migues Angela N.²,Bickel John¹,Wang Yuzhang¹²,Pincay Jorge¹,Wu Qin³^ORCID,Simmerling Carlos¹²^ORCID

Affiliation:

1. Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States

2. Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, New York 11794, United States

3. Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York 11973, United States

Funder

National Institute of General Medical Sciences

National Science Foundation

Laufer Center, Stony Brook University

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00591

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2. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

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4. A simple polarizable model of water based on classical Drude oscillators

5. Current Status of the AMOEBA Polarizable Force Field

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