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Improved Alchemical Free Energy Calculations with Optimized Smoothstep Softcore Potentials
Progress in the development of GPU-accelerated free energy simulation software has enabled practical applications on complex biological systems and fueled efforts to develop more accurate and robust predictive methods. In particular, this work reexamines concerted (a.k.a., one-step or unified) alche...
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| Pubblicato in: | J Chem Theory Comput |
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| Autori principali: | , , , , , , , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2020
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7494069/ https://ncbi.nlm.nih.gov/pubmed/32672455 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00237 |
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