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Tinker-OpenMM : Absolute and Relative Alchemical Free Energies using AMOEBA on GPUs
The capabilities of the polarizable force fields for alchemical free energy calculations have been limited by the high computational cost and complexity of the underlying potential energy functions. In this work, we present a GPU based general alchemical free energy simulation platform for polarizab...
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| Publicado no: | J Comput Chem |
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| Main Authors: | , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5539969/ https://ncbi.nlm.nih.gov/pubmed/28600826 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24853 |
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