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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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| Hoofdauteurs: | , , |
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| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
American Chemical Society
2008
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| Online toegang: | 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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