Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation-Reference-Cited by-同舟云学术

Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation

Published:2022-05-04 Issue:6 Volume:18 Page:3566-3576
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Boothroyd Simon¹²^ORCID,Wang Lee-Ping³^ORCID,Mobley David L.⁴^ORCID,Chodera John D.¹^ORCID,Shirts Michael R.²^ORCID

Affiliation:

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

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

3. Department of Chemistry, The University of California at Davis, Davis, California 95616, United States

4. Departments of Pharmaceutical Sciences and Chemistry, The University of California at Irvine, Irvine, California 92617, United States

Funder

Division of Chemistry

National Cancer Institute

Memorial Sloan-Kettering Cancer Center

National Institute of General Medical Sciences

XtalPi Inc.

Open Force Field Consortium

Molecular Sciences Software Institute

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c01111

Reference39 articles.

1. Optimized Lennard-Jones Parameters for Druglike Small Molecules

2. Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach

3. Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

4. Characterization of the TIP4P-Ew water model: Vapor pressure and boiling point

5. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

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