PopShift: A thermodynamically sound approach to estimate binding free energies by accounting for ligand-induced population shifts from a ligand-free MSM.

Smith, Louis G; Novak, Borna; Osato, Meghan; Mobley, David L; Bowman, Gregory R

Smith, Louis G; Novak, Borna; Osato, Meghan; Mobley, David L; Bowman, Gregory R.

Afiliação

Smith LG; University of Pennsylvania, Depts. of Biochemistry & Biophysics and Bioengineering.
Novak B; Washington University in St. Louis, Department of Biochemistry and Molecular Biophysics.
Osato M; Medical Scientist Training Program, Washington University in St. Louis.
Mobley DL; University of California Irvine, School of Pharmacy and Pharmaceutical Sciences.
Bowman GR; University of California Irvine, School of Pharmacy and Pharmaceutical Sciences.

bioRxiv ; 2023 Aug 08.

Article em En | MEDLINE | ID: mdl-37503302

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2023 Tipo de documento: Article

Texto completo

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PubMed Links

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2023 Tipo de documento: Article