Alchemical Metadynamics: Adding Alchemical Variables to Metadynamics to Enhance Sampling in Free Energy Calculations.
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| Title: | Alchemical Metadynamics: Adding Alchemical Variables to Metadynamics to Enhance Sampling in Free Energy Calculations. |
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| Authors: | Hsu WT; Department of Chemical and Biological Engineering, University of Colorado at Boulder, Boulder, Colorado 80305, United States., Piomponi V; Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, 34136 Trieste, Italy., Merz PT; Department of Chemical and Biological Engineering, University of Colorado at Boulder, Boulder, Colorado 80305, United States., Bussi G; Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, 34136 Trieste, Italy., Shirts MR; Department of Chemical and Biological Engineering, University of Colorado at Boulder, Boulder, Colorado 80305, United States. |
| Source: | Journal of chemical theory and computation [J Chem Theory Comput] 2023 Mar 28; Vol. 19 (6), pp. 1805-1817. Date of Electronic Publication: 2023 Feb 28. |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE; PubMed not MEDLINE |
| Database: | MEDLINE Ultimate |
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