Infinite Dilution Activity Coefficients as Constraints for Force Field Parametrization and Method Development-Reference-Cited by-同舟云学术

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Infinite Dilution Activity Coefficients as Constraints for Force Field Parametrization and Method Development

Published:2019-04-02 Issue:5 Volume:15 Page:3066-3074
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Duarte Ramos Matos Guilherme¹,Calabrò Gaetano²,Mobley David L.¹³^ORCID

Affiliation:

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

2. OpenEye Scientific Software, Santa Fe, New Mexico 87508, United States

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

Funder

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

National Institute of General Medical Sciences

Division of Chemistry

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b01029

Reference75 articles.

1. Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?

2. Kirkwood-Buff analysis of aqueous N-methylacetamide and acetamide solutions modeled by the CHARMM additive and Drude polarizable force fields

3. A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview

4. The SAMPL2 blind prediction challenge: introduction and overview

5. The SAMPL3 blind prediction challenge: transfer energy overview

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1. Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state;Journal of Computer-Aided Molecular Design;2023-10-25

2. Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software;Journal of Chemical Theory and Computation;2023-04-20

3. Forces Driving a Magic Bullet to Its Target: Revisiting the Role of Thermodynamics in Drug Design, Development, and Optimization;Life;2022-09-15

4. Prediction of infinite‐dilution activity coefficients with neural collaborative filtering;AIChE Journal;2022-06-13

5. Evaluation of nine condensed-phase force fields of the GROMOS, CHARMM, OPLS, AMBER, and OpenFF families against experimental cross-solvation free energies;Physical Chemistry Chemical Physics;2021

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