BPS2025 Full Program

1049-Pos Board B56 STUDYING THE INTERACTION AND DYNAMICS OF CHEMOKINE RECEP TOR CXCR4 BINDING WITH CXCL12 AND HBD-3. Jackson Penfield, Liqun Zhang 1050-Pos Board B57 ROLE OF DISULFIDE BOND ON CC CHEMOKINE RECEPTOR CCR8: SMALL CHANGES THAT MAKE BIG DIFFERENCES. Donghwan Kim 1051-Pos Board B58 IDENTIFYING TARGETS FOR BISPECIFIC PROXIMITY BASED THERA PEUTICS FOR INHIBITING CANCER CELL PROLIFERATION WITH GRAPH LEARNING. Sneha B. Chidambaram 1052-Pos Board B59 SMALL-MOLECULE INHIBITION OF ALKALINE PHOSPHATASE IS STRONG LY AFFECTED BY COSOLUTES AND CROWDING. John K. Chik , Caden Albright, Michael Cordara, Chantal M. du Plessis, Kyle Loogman, Aidan Surcon, Maryam Yaqoob, Oksana A. Yavorska, Hibba Zia 1053-Pos Board B60 HIGH-THROUGHPUT FLUORESCENCE-BASED BINDING ASSAY ENABLES SYSTEMATIC ANALYSIS OF KINASE INHIBITORS FOR CANCER THERA PY. Mark Polk , Sukrit Singh, Erica Goldberger, Sonya M. Hanson, John D. Chodera 1054-Pos Board B61 CHARACTERIZING SMALL MOLECULE/ DESMOPLAKIN INTERACTIONS PREVENTINGPROTEIN DEGRADATION. Madeleine Benes , Nathan T. Wright 1055-Pos Board B62 CATALYTIC MECHANISM OF D-DOPACHROME TAUTOMERASE EXPOSED BY NOVEL STRUCTURAL INSIGHTS. Aliyah Veronica R. Pilien , Christo pher Argueta, Andrew Parkins, Andreas Franz, Georgios Pantouris 1056-Pos Board B63 REVERSIBLE COVALENT BONDS FOR TRANSIENT TRAPPING OF SINGLE PROTEINS IN NANOPORES. Yuanjie Li , Saurabh Awasthi, Anna D. Proto popova, Michael Mayer 1057-Pos Board B64 CHANGES IN PHOTOPHYSICAL CHARACTERISTICS OF DFHBI FLUORO PHORE BOUND TO MINI FLUORESCENCE ACTIVATING PROTEINS USING 19F NMR. Meagan E. MacDonald , Colin A. Smith 1058-Pos Board B65 CATALYTIC CAPABILITIES OF A GUT MICROBIAL SULFOTRANSFERASE WITH DIVERSE PHENOLIC SULFATES. Pavani Dadi, Clint W. Pauling, Ab hishek Shrivastava, Dhara D. Shah 1059-Pos Board B66 QUANTIFYING SELECTIVE METABOLITE TRANSPORT ACROSS THE PRO TEIN SHELL OF BACTERIAL MICROCOMPARTMENTS WITH MOLECULAR DYNAMICS SIMULATIONS. Neetu S. Yadav , Saad Raza, Josh V. Vermaas 1060-Pos Board B67 MULTIFUNCTIONAL TRIPHENYLAMINE-BASED THERAPEUTIC PROBES AS INHIBITORS OF AMYLOID AGGREGATION IN ALZHEIMER’S DISEASE. Priyam Ghosh 1061-Pos Board B68 HOW DOES MRS7292 STABILIZE THE OUTWARD-FACING STATE OF THE HUMAN DOPAMINE TRANSPORTER? INSIGHTS FROM COMPUTATIONAL BIOPHYSICS. Md Fulbabu Sk , Dushyant Kumar Srivastava, Dilip K. Tosh, Audrey Chinn, Kenneth A. Jacobson, Eric Gouaux, Emad Tajkhorshid

1062-Pos Board B69 PROTEIN-LIGAND STRUCTURE-ENERGETICS DATABASE FOR AI-ML IN DRUG DESIGN. Daumantas Matulis , Vytautas Petrauskas, Darius Linge, Marius Gedgaudas, Asta Zubriene 1063-Pos Board B70 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 1064-Pos Board B71 IMPROVING SMALL MOLECULES DOCKING USING ALPHAFOLD MODELS WITH BAIES. Samiran Sen , Samuel Hoff, Massimiliano Bonomi 1065-Pos Board B72 DISRUPTING RESISTANCE: A NOVEL INHIBITOR TARGETING ANTIMICRO BIAL EFFLUX. Tania Szal , Emmanouela Petsolari, Janis Veliks, Cristina D. Cruz, Laura Paunina, Marina Madre, Fatima-Zahra Rachad, Philipp Lewe, Susanne Witt, Päivi Tammela, Aigars Jirgensons, Ben F. Luisi, Björn Windshügel 1066-Pos Board B73 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 1067-Pos Board B74 A 3SITE MULTIPLE-SUBSTRATES-BOUND STATE IN CYTOCHROME P450 - CYP101A1. Mohammad Sahil , Jagannath Mondal 1068-Pos Board B75 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 1069-Pos Board B76 DESIGN OF PROTEIN-PROTEIN INTERACTIONS PEPTIDE INHIBITORS: THE CASE OF SRC HOMOLOGY 2 DOMAINS OF THE SHP2 ONCOGENIC PHOSPHATASE. Chiara Innamorati 1070-Pos Board B77 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, Emad Tajkhorshid 1071-Pos Board B78 Travel Award Winner TARGETING THE NLRP3 PYRIN DOMAIN: NOVEL INHIBITORS THAT BLOCK INFLAMMASOME ACTIVATION VIA OXIDIZED DNA. Angela Lackner , Lemuel Leonidas, Alijah Macapagal, Hannah Lee, Huilin Xu, Reginald McNulty 1072-Pos Board B79 BIOPHYSICAL CHARACTERIZATION OF SMALL MOLECULE INHIBITORS BINDING TO KRAS. Andrew G. Stephen , Patrick Alexander, Monalisa Swain, Dana Rabara, Erik K. Larsen 1073-Pos Board B80 STRUCTURAL DETERMINANTS OF AGONIST AND ANTAGONIST EFFECTS AT THE CANNABINOID RECEPTORS. Elizabeth D. Oke , Ayobami Diyaolu, Pinaki Bhattacharjee, Malliga Iyer, Senthil Natesan 1074-Pos Board B81 STRUCTURAL AND MECHANISTIC INSIGHTS INTO CABOTEGRAVIR RESIS TANCE IN HIV-1 INTEGRASE. Indrani Choudhuri , Tao Jing, Avik Biswas, Min Li, Steven Smith, Robert Craigie, Eric O. Freed, Terrence R. Burke, Jr., Stephen Hughes, Ronald M. Levy, Dmitry Lyumkis

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