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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.
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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PubType: Academic Journal
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  Data: Alchemical Metadynamics: Adding Alchemical Variables to Metadynamics to Enhance Sampling in Free Energy Calculations.
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  Data: <searchLink fieldCode="AU" term="%22Hsu+WT%22">Hsu WT</searchLink>; Department of Chemical and Biological Engineering, University of Colorado at Boulder, Boulder, Colorado 80305, United States.<br /><searchLink fieldCode="AU" term="%22Piomponi+V%22">Piomponi V</searchLink>; Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, 34136 Trieste, Italy.<br /><searchLink fieldCode="AU" term="%22Merz+PT%22">Merz PT</searchLink>; Department of Chemical and Biological Engineering, University of Colorado at Boulder, Boulder, Colorado 80305, United States.<br /><searchLink fieldCode="AU" term="%22Bussi+G%22">Bussi G</searchLink>; Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, 34136 Trieste, Italy.<br /><searchLink fieldCode="AU" term="%22Shirts+MR%22">Shirts MR</searchLink>; Department of Chemical and Biological Engineering, University of Colorado at Boulder, Boulder, Colorado 80305, United States.
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  Data: <searchLink fieldCode="JN" term="%22101232704%22">Journal of chemical theory and computation</searchLink> [J Chem Theory Comput] 2023 Mar 28; Vol. 19 (6), pp. 1805-1817. <i>Date of Electronic Publication: </i>2023 Feb 28.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101232704 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1549-9626 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215499618%22">15499618 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Theory Comput <i>Subsets: </i>MEDLINE; PubMed not MEDLINE
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        Value: 10.1021/acs.jctc.2c01258
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      – Code: eng
        Text: English
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      – TitleFull: Alchemical Metadynamics: Adding Alchemical Variables to Metadynamics to Enhance Sampling in Free Energy Calculations.
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            – D: 28
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              Text: 2023 Mar 28
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