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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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| 主要な著者: | , , |
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| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
American Chemical Society
2008
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| オンライン･アクセス: | 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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