Toward Learned Chemical Perception of Force Field Typing Rules-Reference-Cited by-同舟云学术

Toward Learned Chemical Perception of Force Field Typing Rules

Published:2018-12-04 Issue:1 Volume:15 Page:402-423
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Zanette Camila¹,Bannan Caitlin C.²^ORCID,Bayly Christopher I.³,Fass Josh⁴⁵,Gilson Michael K.⁶^ORCID,Shirts Michael R.⁷^ORCID,Chodera John D.⁵^ORCID,Mobley David L.¹²^ORCID

Affiliation:

1. Department of Pharmaceutical Sciences, University of California, Irvine, California 92697, United States

2. Department of Chemistry, University of California, Irvine, California 92697, United States

3. OpenEye Scientific, Santa Fe, New Mexico 87507, United States

4. Tri-Institutional Training Program in Computational Biology and Medicine, New York, New York 10065, United States

5. Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States

6. Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, California 92093, United States

7. Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado 80309, United States

Funder

Division of Chemistry

National Cancer Institute

Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior

National Institute of General Medical Sciences

Sloan Kettering Institute, Memorial Sloan-Kettering Cancer Center

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00821

Reference102 articles.

1. Long-timescale molecular dynamics simulations of protein structure and function

2. A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Druglike Fragments

3. Properties of Organic Liquids when Simulated with Long-Range Lennard-Jones Interactions

4. Basic ingredients of free energy calculations: A review

5. Good Practices in Free-Energy Calculations

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