Calculating Free Energies Using a Scaled-Force Molecular Dynamics Algorithm
By Eric F Darve, M. Wilson, Andrew Pohorille. 2002
148 citations recorded by the source corpus.
Subfields: Atomic and Molecular Physics, and Optics, Molecular Biology, Spectroscopy
View Paper: https://www.semanticscholar.org/paper/e30637b8c168221397864f5d1a7afbcf6bba3147
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Atomic and Molecular Physics, and Optics
- Tony Lelièvre
- J'erome H'enin
- Lucie Delemotte
- Omar Valsson
- Michael R. Shirts
- Andrew Pohorille
- Eric F Darve
- P. Hanrahan
In Molecular Biology
- J'erome H'enin
- Tony Lelièvre
- Lucie Delemotte
- Omar Valsson
- Michael R. Shirts
- Andrew Pohorille
- Eric F Darve
- Giovanni Bussi
In Spectroscopy
- Andrew Pohorille
- Eric F Darve
- Tony Lelièvre
- Michael R. Shirts
- J'erome H'enin
- Lucie Delemotte
- Omar Valsson
Citations in the corpus
- Enhanced Sampling Methods for Molecular Dynamics Simulations [Article v1.0] (2022, methodology): “1 Standard ABF In the original formulation of ABF [216, 219, 220], the collective force is calculated based on a constraint force calculation.”
- Merrimac: Supercomputing with Streams (2003, methodology): “StreamMD is a molecular dynamics solver [15, 16] that is based on solving Newton’s equations of motion.”
- Calculating free energies using average force (2001, methodology): “Only recently, the generally valid and practical to use formula was derived for one-dimensional (den Otter (1998), Sprik (1998), RuizMontero (1997)) and multi-dimensional cases (den Otter & Briels 2000). In this paper, this formula is derived in the general context of multi-dimensional reaction coor”