Creating Gaussian process regression models for molecular simulations using adaptive sampling-Reference-Cited by-同舟云学术

Creating Gaussian process regression models for molecular simulations using adaptive sampling

Published:2020-08-07 Issue:5 Volume:153 Page:054111
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Burn Matthew J.¹^ORCID,Popelier Paul L. A.¹^ORCID

Affiliation:

1. Manchester Institute of Biotechnology, The University of Manchester, Manchester M1 7DN, United Kingdom and Department of Chemistry, The University of Manchester, Manchester M13 9PL, United Kingdom

Funder

Engineering and Physical Sciences Research Council

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/5.0017887

Reference59 articles.

1. Discrepancies between Conformational Distributions of a Polyalanine Peptide in Solution Obtained from Molecular Dynamics Force Fields and Amide I′ Band Profiles

2. Force-Field Induced Bias in the Structure of Aβ21–30: A Comparison of OPLS, AMBER, CHARMM, and GROMOS Force Fields

3. Structural Ensembles of Intrinsically Disordered Proteins Depend Strongly on Force Field: A Comparison to Experiment

4. Conformational Dynamics of Trialanine in Water. 2. Comparison of AMBER, CHARMM, GROMOS, and OPLS Force Fields to NMR and Infrared Experiments

5. Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics

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