A Systematic Benchmark Study of Free Energy Methods for Quantifying Light-Responsive Binding Affinities of Photoswitchable Antagonists of Beta-Adrenergic Receptors
-AR and the key role of PHE289 in isomer-specific binding, consistent with mutagenesis data. Overall, this work provides a robust computational framework for GPCR photopharmacology.
Authors
- Amirhossein Bakhtiiari (ORCID: https://orcid.org/0000-0002-3979-0973)
- Ruibin Liang (ORCID: https://orcid.org/0000-0001-8741-1520)
- Mohammad Khavani (ORCID: https://orcid.org/0000-0003-1883-8701)
- Prof. Dr. Rob Leurs
- Laleh Khalvati
Institutions
- Texas Tech University (US)
- Vrije Universiteit Amsterdam (NL)
- University of Amsterdam (NL)
Publication Details
- Journal
- Journal of Medicinal Chemistry
- Published
- 2026-04-14
- DOI
- https://doi.org/10.1021/acs.jmedchem.5c03756
- Primary Topic
- Photochromic and Fluorescence Chemistry
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Institute of General Medical Sciences