Lessons Learned from Multiobjective Automatic Optimizations of Classical Three-Site Rigid Water Models Using Microscopic and Macroscopic Target Experimental Observables-Reference-Cited by-同舟云学术

Lessons Learned from Multiobjective Automatic Optimizations of Classical Three-Site Rigid Water Models Using Microscopic and Macroscopic Target Experimental Observables

Published:2023-12-05 Issue:12 Volume:68 Page:3228-3241
ISSN:0021-9568
Container-title:Journal of Chemical & Engineering Data
language:en
Short-container-title:J. Chem. Eng. Data

Author:

Perrone Mattia¹,Capelli Riccardo²^ORCID,Empereur-mot Charly³^ORCID,Hassanali Ali⁴^ORCID,Pavan Giovanni M.¹³^ORCID

Affiliation:

1. Department of Applied Science and Technology, Politecnico di Torino, Corso Duca degli Abruzzi 24, Torino I-10129, Italy

2. Department of Biosciences, Università degli Studi di Milano, Via Celoria 26, Milano I-20133, Italy

3. Department of Innovative Technologies, University of Applied Sciences and Arts of Southern Switzerland, Polo Universitario Lugano, Campus Est, Via la Santa 1, Lugano-Viganello CH-6962, Switzerland

4. The Abdus Salam International Center for Theoretical Physics, Strada Costiera 11, Trieste 34151, Italy

Funder

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jced.3c00538

Reference73 articles.

1. Hydrogen Bonding and π-Stacking: How Reliable are Force Fields? A Critical Evaluation of Force Field Descriptions of Nonbonded Interactions

2. Empirical force fields for biological macromolecules: Overview and issues

3. Empirical optimization of molecular simulation force fields by Bayesian inference

4. Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions

5. Biophysical experiments and biomolecular simulations: A perfect match?

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