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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...
| Autores principales: | , , |
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| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2008
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2646661/ https://www.ncbi.nlm.nih.gov/pubmed/19461868 http://dx.doi.org/10.1021/ct800160q |