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Coupling Accelerated Molecular Dynamics Methods with Thermodynamic Integration Simulations

In this work we propose a straightforward and efficient approach to improve accuracy and convergence of free energy simulations in condensed-phase systems. We also introduce a new accelerated Molecular Dynamics (MD) approach in which molecular conformational transitions are accelerated by lowering t...

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Hlavní autoři: de Oliveira, César Augusto F., Hamelberg, Donald, McCammon, J. Andrew
Médium: Artigo
Jazyk:Inglês
Vydáno: American Chemical Society 2008
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC2646661/
https://ncbi.nlm.nih.gov/pubmed/19461868
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct800160q
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