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NEMAT: An Automated Nonequilibrium Free-Energy Framework for Predicting Ligand Affinity in Membrane Proteins.

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Title: NEMAT: An Automated Nonequilibrium Free-Energy Framework for Predicting Ligand Affinity in Membrane Proteins.
Authors: Ortega-Bartolomé A; Institute for Advanced Chemistry of Catalonia (IQAC) - CSIC, Barcelona 08034, Catalonia, Spain.; Doctoral Programme in Theoretical Chemistry and Computational Modelling, Universitat de Barcelona, Barcelona 08034, Catalonia, Spain., Crehuet R; Institute for Advanced Chemistry of Catalonia (IQAC) - CSIC, Barcelona 08034, Catalonia, Spain.
Source: Journal of chemical information and modeling [J Chem Inf Model] 2026 May 25; Vol. 66 (10), pp. 5573-5579. Date of Electronic Publication: 2026 May 13.
Publication Type: Journal Article
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: NEMAT: An Automated Nonequilibrium Free-Energy Framework for Predicting Ligand Affinity in Membrane Proteins.
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  Data: <searchLink fieldCode="AU" term="%22Ortega-Bartolomé+A%22">Ortega-Bartolomé A</searchLink>; Institute for Advanced Chemistry of Catalonia (IQAC) - CSIC, Barcelona 08034, Catalonia, Spain.; Doctoral Programme in Theoretical Chemistry and Computational Modelling, Universitat de Barcelona, Barcelona 08034, Catalonia, Spain.<br /><searchLink fieldCode="AU" term="%22Crehuet+R%22">Crehuet R</searchLink>; Institute for Advanced Chemistry of Catalonia (IQAC) - CSIC, Barcelona 08034, Catalonia, Spain.
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  Data: <searchLink fieldCode="JN" term="%22101230060%22">Journal of chemical information and modeling</searchLink> [J Chem Inf Model] 2026 May 25; Vol. 66 (10), pp. 5573-5579. <i>Date of Electronic Publication: </i>2026 May 13.
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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>101230060 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1549-960X (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215499596%22">15499596 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Inf Model <i>Subsets: </i>MEDLINE
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        Value: 10.1021/acs.jcim.5c03089
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      – Code: eng
        Text: English
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        StartPage: 5573
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      – TitleFull: NEMAT: An Automated Nonequilibrium Free-Energy Framework for Predicting Ligand Affinity in Membrane Proteins.
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            NameFull: Ortega-Bartolomé A
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              Text: 2026 May 25
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              Y: 2026
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