Evaluation of Enhanced Sampling Provided by Accelerated Molecular Dynamics with Hamiltonian Replica Exchange Methods

[Image: see text] Many problems studied via molecular dynamics require accurate estimates of various thermodynamic properties, such as the free energies of different states of a system, which in turn requires well-converged sampling of the ensemble of possible structures. Enhanced sampling technique...

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Detalles Bibliográficos
Autores principales: Roe, Daniel R., Bergonzo, Christina, Cheatham, Thomas E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3983400/
https://www.ncbi.nlm.nih.gov/pubmed/24625009
http://dx.doi.org/10.1021/jp4125099

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3983400/
https://www.ncbi.nlm.nih.gov/pubmed/24625009
http://dx.doi.org/10.1021/jp4125099

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