Using metadynamics to explore complex free-energy landscapes

By Giovanni Bussi, Alessandro Laio. 2020

567 citations recorded by the source corpus.

Subfields: Condensed Matter Physics, Materials Chemistry, Molecular Biology

View Paper: https://www.semanticscholar.org/paper/bf426148bb70f4757a12534f1faf3661689149e8

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Condensed Matter Physics

1. Tony Lelièvre
2. Michael R. Shirts
3. J'erome H'enin
4. Lucie Delemotte
5. Omar Valsson

In Materials Chemistry

1. Tony Lelièvre
2. Michael R. Shirts
3. J'erome H'enin
4. Lucie Delemotte
5. Omar Valsson

In Molecular Biology

1. J'erome H'enin
2. Tony Lelièvre
3. Lucie Delemotte
4. Omar Valsson
5. Michael R. Shirts
6. Vijay S. Pande
7. David L. Mobley
8. Justin A. Lemkul

Citations in the corpus

• Enhanced Sampling Methods for Molecular Dynamics Simulations [Article v1.0] (2022, methodology): “In Refs [369, 370], multiple windows (localized) umbrella sampling is used to bias some chosen CV while within each umbrella window, metadynamics is used to bias another set of CVs.”
• From sequence to Boltzmann weighted ensemble of structures with AlphaFold2-RAVE (2022, background): “Biasing irrelevant collective variables or missing crucial slow collective variables 22 could lead to no motion away from initial metastable state, or to sampling unphysical regions of configurational space.”