Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations

[Image: see text] Solute sampling of explicit bulk-phase aqueous environments in grand canonical (GC) ensemble simulations suffer from poor convergence due to low insertion probabilities of the solutes. To address this, we developed an iterative procedure involving Grand Canonical-like Monte Carlo (...

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Detalles Bibliográficos
Autores principales: Lakkaraju, Sirish Kaushik, Raman, E. Prabhu, Yu, Wenbo, MacKerell, Alexander D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4053307/
https://www.ncbi.nlm.nih.gov/pubmed/24932136
http://dx.doi.org/10.1021/ct500201y

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4053307/
https://www.ncbi.nlm.nih.gov/pubmed/24932136
http://dx.doi.org/10.1021/ct500201y

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