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A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method
There has been a resurgence of interest in free energy methods motivated by the performance enhancements offered by molecular dynamics (MD) software written for specialized hardware, such as graphics processing units (GPUs). In this work, we exploit the properties of a parameter-interpolated thermod...
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| Veröffentlicht in: | J Chem Theory Comput |
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| Hauptverfasser: | , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2018
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5849537/ https://ncbi.nlm.nih.gov/pubmed/29357243 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b01175 |
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