output
19972025
most citedEnhanced sampling methods for molecular dynamics simulations

357 citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

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Showing physics.comp-phShow all

5 papers · 1 filter

physics.comp-ph2021★ 42 cited

Human learning for molecular simulations: the Collective Variables Dashboard in VMD

Jérôme Hénin, Laura J. S. Lopes, Giacomo Fiorin

The Collective Variables Dashboard is a software tool for real-time, seamless exploration of molecular structures and trajectories in a customizable space of collective variables.…

physics.comp-ph2021★ 1 cited

Fast and accurate multidimensional free energy integration

Jérôme Hénin

Enhanced sampling and free energy calculation algorithms of the Thermodynamic Integration family (such as the Adaptive Biasing Force method, ABF) are not based on the direct comput…

physics.comp-ph1999★ 2 cited

A Minimal Model of B-DNA

Alexey K. Mazur

Recently it has been found that stable and accurate molecular dynamics (MD) of B-DNA duplexes can be obtained in relatively inexpensive computational conditions with the bulk solve…

physics.comp-ph1998

The Hierarchy of Fast Motions in Protein Dynamics

Alexey K. Mazur

For many biological applications of molecular dynamics (MD) the importance of good sampling in conformational space makes it necessary to eliminate the fastest motions from the sys…

physics.comp-ph1997★ 50 cited

Common Molecular Dynamics Algorithms Revisited: Accuracy and Optimal Time Steps of Stoermer-Leapfrog Integrators

Alexey K. Mazur

The Stoermer-Verlet-leapfrog group of integrators commonly used in molecular dynamics simulations has long become a textbook subject and seems to have been studied exhaustively. Th…