Gaussian Mixture-Based Enhanced Sampling for Statics and Dynamics-Reference-Cited by-同舟云学术

Gaussian Mixture-Based Enhanced Sampling for Statics and Dynamics

Published:2020-06-08 Issue:13 Volume:11 Page:5076-5080
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Debnath Jayashrita¹²^ORCID,Parrinello Michele¹²³

Affiliation:

1. Department of Chemistry and Applied Biosciences, ETH Zürich, c/o USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland

2. Facoltà di Informatica, Istituto di Scienze Computazionali, Universitá della Svizzera Italiana (USI), Via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland

3. Instituto Italiano di Tecnologia, Via Morego 30, 16163 Genoa, Italy

Funder

European Commission

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.0c01125

Reference35 articles.

1. Peters, B. In Reaction Rate Theory and Rare Events Simulations; Peters, B., Ed. Elsevier: Amsterdam, 2017; pp 273–310.

2. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling

3. A method for accelerating the molecular dynamics simulation of infrequent events

4. Probability Distributions for Complex Systems: Adaptive Umbrella Sampling of the Potential Energy

5. Escaping free-energy minima

Cited by 35 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM Simulations;Journal of Chemical Information and Modeling;2024-04-12

2. Unbiasing Enhanced Sampling on a High-Dimensional Free Energy Surface with a Deep Generative Model;The Journal of Physical Chemistry Letters;2024-04-03

3. A slow feature analysis approach for the optimization of collective variables;The Journal of Chemical Physics;2024-03-01

4. Vendi sampling for molecular simulations: Diversity as a force for faster convergence and better exploration;The Journal of Chemical Physics;2023-10-12

5. Application of Machine Learning Algorithms to Metadynamics for the Elucidation of the Binding Modes and Free Energy Landscape of Drug/Target Interactions: a Case Study;Chemistry – A European Journal;2023-09-28