Comparison of Methodologies for Absolute Binding Free Energy Calculations of Ligands to Intrinsically Disordered Proteins.
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| Title: | Comparison of Methodologies for Absolute Binding Free Energy Calculations of Ligands to Intrinsically Disordered Proteins. |
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| Authors: | Papadourakis M; EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, U.K.; Biomedical Research Foundation, Academy of Athens, 4 Soranou Ephessiou, 11527 Athens, Greece., Cournia Z; Biomedical Research Foundation, Academy of Athens, 4 Soranou Ephessiou, 11527 Athens, Greece., Mey ASJS; EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, U.K., Michel J; EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, U.K. |
| Source: | Journal of chemical theory and computation [J Chem Theory Comput] 2024 Nov 12; Vol. 20 (21), pp. 9699-9707. Date of Electronic Publication: 2024 Oct 28. |
| Publication Type: | Journal Article; Comparative Study |
| 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 |
| Database: | MEDLINE Ultimate |
| ISSN: | 1549-9626 |
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| DOI: | 10.1021/acs.jctc.4c00942 |
