BPS2025 Full Program

New Council Meeting 8:00 am - 11:30 am, Room 518 Poster Viewing 8:00 am - 3:00 pm, West Exhibit Hall Symposium New and Notable 8:15 am - 10:15 am, Petree Hall C

Platform Protein-Small Molecule Interactions II 8:15 am - 10:15 am, Room 515A

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Co-Chairs Daumantas Matulis, Vilnius University, Lithuania Sukrit Singh, Memorial Sloan Kettering Cancer Center, USA 2407-Plat 8:15 am PROTEIN-LIGAND STRUCTURE-ENERGETICS DATABASE FOR AI-ML IN DRUG DESIGN. Daumantas Matulis , Vytautas Petrauskas, Darius Linge, Marius Gedgaudas, Asta Zubriene 2408-Plat 8:30 am Travel Award Winner DETECTION OF COVALENT DRUG BINDING IN LIVE CELLS USING A QUANTUM CASCADE LASER AND NITRILE-LABELED AMINO ACIDS. Steven D.E. Fried , Srijit Mukherjee, Nahal Bagheri, Nathalie Y. Hong, Steven G. Boxer 2409-Plat 8:45 am MECHANISM-BASED MODELING OF DRUG RESISTANT MUTATIONS IN CANCER. Sukrit Singh , John D. Chodera, Markus Seeliger 2410-Plat 9:00 am MOLECULAR SIMULATIONS OF STATE-SPECIFIC DRUG INTERACTIONS WITH NAV1.5, CAV1.2, AND HERG CHANNELS FOR IN SILICO PREDIC TIONS OF DRUG-INDUCED ARRHYTHMOGENESIS. Kyle C. Rouen , Vladi mir Yarov-Yarovoy, Alexander D. MacKerell, Igor Vorobyov 2411-Plat 9:15 am IMPROVING SMALL MOLECULES DOCKING USING ALPHAFOLD MODELS WITH BAIES. Samiran Sen , Samuel Hoff, Massimiliano Bonomi 2412-Plat 9:30 am EXPANDING THE CHEMICAL SPACE OF LIGANDS FOR VIRTUAL SCREEN ING USING CRYO-EM STRUCTURAL ENSEMBLES. Samuel Hoff , Samiran Sen, Massimiliano Bonomi 2413-Plat 9:45 am A 3SITE MULTIPLE-SUBSTRATES-BOUND STATE IN CYTOCHROME P450 - CYP101A1. Mohammad Sahil , Jagannath Mondal 2414-FlashTalk 10:00 am Canceled REAL-TIME INVESTIGATION OF MULTIVALENT LIGAND-RECEPTOR INTER ACTIONS USING NANOPORES AND FLUORESCENCE-BASED SIMULTANE OUS DETECTION. Hui Ma, Yongyong Wang, Jiakai Song , Baokang Xie, Yi-Tao Long, Yi-Lun Ying 2415-FlashTalk 10:05 am REFINING GRAM-NEGATIVE ANTIBIOTIC DISCOVERY USING AI AND MO LECULAR SIMULATION. Alexander M. Mortenson , Morgan Gugger, Hale S. Hasdemir, Alexandre M. Plastow, Po-Chao Wen, Paul Hergenrother, 10:10 am DESIGN OF PROTEIN-PROTEIN INTERACTIONS PEPTIDE INHIBITORS: THE CASE OF SRC HOMOLOGY 2 DOMAINS OF THE SHP2 ONCOGENIC PHOSPHATASE. Chiara Innamorati Emad Tajkhorshid 2416-FlashTalk

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Co-Chairs Sudha Chakrapani, Case Western Reserve Univeristy, USA Christopher Yip, University of Toronto, Canada No Abstract 8:15 am THE SHAPE OF PHOSPHOLIPIDS: A BIOPHYSICAL DEEP DIVE. Itay Budin No Abstract 8:45 am STRUCTURAL BIOLOGY OF GABAA RECEPTORS FROM HUMAN BRAIN TISSUE. Jia Zhou No Abstract 9:15 am LEVERAGING OMICS, INFORMATICS, AND BIOPHYSICS TO UNCOVER KEY PLAYERS IN INFECTIOUS DISEASE. Laura Dassama No Abstract 9:45 am CARDIOMYOPATHIES: HOW MYOSIN CONFORMATIONAL DYNAM ICS MODULATE CARDIAC OUTPUT IN DISEASE AND THERAPY. Anne Houdusse-Juille Symposium Novel Techniques in Membrane Biology 8:15 am - 10:15 am, Petree Hall D Chair William Prinz, UT Southwestern Medical Center, USA 2402-Symp 8:15 am INVESTIGATING NUCLEAR ENVELOPE BUDDING: A NONCANONICAL MECHANISM TO EXPORT LARGE CARGOES. Gia Voeltz , Sofia Zaganelli, Janet Meehl, Rob Abrisch 2403-Symp 8:40 am EXPLOITING THE ALPHAFOLD BREAKTHROUGH TO LEARN HOW MEM BRANES AND THEIR PROTEINS ARE MATCHED. Ed Lyman 2404-Symp 9:05 am INTEGRATING STRUCTURAL AND COMPUTATIONAL METHODS TO UNDERSTAND PROTEIN-MEMBRANE INTERACTIONS ACROSS SCALES. George Hedger, Joseph D. Barritt, Sarah L. Rouse 2405-SympSelect 9:30 am BIOPHYSICAL APPLICATIONS OF PHOTOTHERMAL MATERIALS. Victoria R. Ruhoff, Mohammad Reza Arastoo, Helena Maria D. Danielsen, Guill ermo S. Moreno Pescador, Younes F. Barooji, Jesper Nylandsted, Poul M. Bendix 2406-Symp 9:50 am A NEW SYSTEM FOR RECONSTITUTING EARLY STEPS IN LIPID DROPLET AND LIPOPROTEIN FORMATION. Raunaq Deo, Alexandre Toulmay, William Prinz

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