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Computing Alchemical Free Energy Differences with Hamiltonian Replica Exchange Molecular Dynamics (H-REMD) Simulations

Alchemical free energy calculations play a very important role in the field of molecular modeling. Efforts have been made to improve the accuracy and precision of those calculations. One of the efforts is to employ a Hamiltonian replica exchange molecular dynamics (H-REMD) method to enhance conforma...

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Hlavní autoři: Meng, Yilin, Dashti, Danial Sabri, Roitberg, Adrian E.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2011
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC3223983/
https://ncbi.nlm.nih.gov/pubmed/22125475
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct200153u
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