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. |
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| 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 |
| ISSN: | 1549-960X |
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| DOI: | 10.1021/acs.jcim.5c03089 |
