Gaussian-Accelerated Molecular Dynamics with the Weighted Ensemble Method: A Hybrid Method Improves Thermodynamic and Kinetic Sampling | Zendy

Surl-Hee Ahn | Zendy; Anupam Anand Ojha | Zendy; Rommie E. Amaro | Zendy; J. Andrew McCammon | Zendy

Open Access

Gaussian-Accelerated Molecular Dynamics with the Weighted Ensemble Method: A Hybrid Method Improves Thermodynamic and Kinetic Sampling

Author(s) -

Surl-Hee Ahn,

Anupam Anand Ojha,

Rommie E. Amaro,

J. Andrew McCammon

Publication year - 2021

Publication title -

journal of chemical theory and computation

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.001

H-Index - 185

eISSN - 1549-9626

pISSN - 1549-9618

DOI - 10.1021/acs.jctc.1c00770

Subject(s) - molecular dynamics , kinetic energy , gaussian , energy landscape , statistical physics , energy (signal processing) , computer science , sampling (signal processing) , biological system , potential energy , convergence (economics) , sample (material) , chemistry , physics , mathematics , thermodynamics , statistics , computational chemistry , quantum mechanics , filter (signal processing) , biology , economics , computer vision , economic growth

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