BPS2024 Full Program & Abstracts

2634-Pos Board B26 MOLECULAR BASIS FOR INHIBITION OF METHANE CLATHRATE GROWTH BY A DEEP SUBSURFACE BACTERIAL PROTEIN. Zixing Fan , Dustin J.E. Huard, Abigail M. Johnson, Lydia G. Kenney, Manlin Xu, Ran Drori, James C. Gumbart, Sheng Dai, Raquel L. Lieberman, Jennifer B. Glass 2635-Pos Board B27 APPLICATION OF MOLECULAR DYNAMICS TO ELUCIDATE KEY BINDING INTERACTIONS FOR THE DEVELOPMENT OF THERAPEUTICS AGAINST OPIOID OVERDOSE. Emily N. Robinson , James M. Seckler, Stephen Lewis, Alan Grossfield 2636-Pos Board B28 COMPUTATIONAL STUDY OF LIGAND DISSOCIATION PATHWAYS AND FREE ENERGY BARRIERS USING THE SITE-IDENTIFICATION BY LIGAND COMPETITIVE SATURATION (SILCS) METHOD. Wenbo Yu , Shashi Kumar, Mingtian Zhao, Alexander D. MacKerell 2637-Pos Board B29 AN EFFICIENT PROTOCOL FOR ACCURATELY TRIAGING MOLECULES IN THE DEVELOPMENT OF A SARS-COV-2 MAIN PROTEASE INHIBITOR. Al exander M. Payne , Benjamin Kaminow, John D. Chodera 2638-Pos Board B30 A PURELY PHYSICS BASED COMPUTATIONAL BINDING AFFINITY ESTIMA TION FROM RESTRAINED UMBRELLA SAMPLING SIMULATIONS. Adithya Polasa , Vivek Govind Kumar, Mahmoud Moradi 2639-Pos Board B31 EXPLORING SIALIC ACID DERIVATIVE INHIBITORS TARGETING INFLU ENZA VIRUS HEMAGGLUTININ (HA) PROTEIN. S. Erfan Ghazimirsaeed , Mohammad Khavani, Mohammad Mofrad 2640-Pos Board B32 ADSORPTION OF PULMONARY SURFACTANTS ON THE SPIKE PROTEINS OF SARS-COV-2 AND ITS VARIANTS. Kolattukudy P. Santo , Ryan Jaworski, Alexander Neimark 2641-Pos Board B33 IDENTIFICATION OF A NOVEL CRYPTIC BINDING SITE ON PCNA. Alexis Dispensa , E. Railey White, Roderic G. Eckenhoff, Zhiwei Liu, Brian P. Weiser 2642-Pos Board B34 LEVERAGING THE TWILIGHT ZONE OF PROTEIN HOMOLOGY TO DESIGN NOVEL BINDING PEPTIDES. John Patterson, Christopher S. Avery, Tyler Grear, Theodore D. Frater , Donald J. Jacobs 2643-Pos Board B35 IS THE FUNCTIONAL RESPONSE OF A RECEPTOR DETERMINED BY THE THERMODYNAMICS OF LIGAND BINDING? Martin Vögele , Bin W. Zhang, Jonas Kaindl, Lingle Wang 2644-Pos Board B36 Travel Award Winner INSIGHT ON PFAS INTERACTIONS WITH HUMAN THYROGLOBULIN THROUGH MODELING. Semiha Kevser Bali , Rebecca Martin, Nuno M.S. Almeida, Catherine Saunders, Angela K. Wilson 2645-Pos Board B37 ENHANCING SILCS-MC VIA GPU ACCELERATION AND STRUCTURAL REFINEMENT WITH GENETIC ALGORITHMS. Mingtian Zhao , Wenbo Yu, Abhishek A. Kognole, Aoxiang Tao, Alexander D. MacKerell 2646-Pos Board B38 WADING THROUGH WATERS: ELUCIDATING THE SUBSTRATE WATER IDENTITY IN THE PHOTOSYSTEM II. Jinchan Liu , Zhuoran Long, Victor S. Batista

2647-Pos Board B39 DEVELOPING DYNAMIC STRUCTURE-BASED PHARMACOPHORE AND QSAR MODELS FOR THE DISCOVERY OF NOVEL RESISTANCE-FREE RET TYROSINE KINASE INHIBITORS THROUGH EXTENSIVE MOLECULAR DY NAMICS TRAJECTORIES FOR ACCELERATED AND SUCCESSFUL VIRTUAL SCREENING OF ULTRA LARGE LIGAND LIBRARIES. Serdar Durdagi , Ehsan Sayyah, Lalehan Oktay, Huseyin Tunc 2648-Pos Board B40 NON-SPECIFIC YET SELECTIVE INTERACTIONS CONTRIBUTE TO SMALL MOLECULE CONDENSATE PARTITIONS. Cong Wang , Bin Zhang 2649-Pos Board B41 EXPLORING THE EFFECTIVENESS OF THE CHARMM36M FORCE FIELD IN DEPICTING ARGININE-PHOSPHATE INTERACTIONS. Jiyeon Min , Madolyn Britt, Sergei I. Sukharev, Bernard R. Brooks, Jeffery B. Klauda 2650-Pos Board B42 EFFECTS OF SINGLE ATOM MODIFICATIONS ON PROTEIN-LIGAND INTER ACTIONS STUDIED USING MARKOV STATE MODELING. Sumit Sharma , Ramin Mehrani, Jagannath Mondal 2651-Pos Board B43 PROTEIN-LIGAND BINDING DATABASE (PLBD) OF INTRINSIC THERMODY NAMIC PARAMETERS. Vytautas Petrauskas, Daumantas Matulis 2652-Pos Board B44 BALANCING MONOATOMIC ION-BIOMOLECULAR INTERACTIONS IN THE POLARIZABLE DRUDE FORCE FIELD. Yiling Nan , Alexander D. MacKerell 2653-Pos Board B45 LIGAND BINDING AFFINITY PREDICTION FOR MEMBRANE PROTEINS WITH ALCHEMICAL FREE ENERGY CALCULATION METHODS. Han Zhang , Wonpil Im Protein Assemblies II (Boards B46 - B68) 2654-Pos Board B46 INVESTIGATING THE EFFECT OF PROTEIN CLUSTERING ON CYTOPLASMIC LEAFLET OF PLASMA MEMBRANE ON DOMAIN STABILITY AND FUNC TION. Yousef Bagheri , Sarah L. Veatch 2655-Pos Board B47 DISCOVERING EFFICIENT SELF-ASSEMBLY PATHWAYS THROUGH OPTIMI ZATION OF ASSEMBLY KINETICS. Adip Jhaveri 2656-Pos Board B48 ASSEMBLY THERMODYNAMICS OF A BIVALENT HETEROTRIMER IN THE NOTCH SIGNALING PATHWAY. Cyril Cook , Kristen Ramsey, Doug Barrick 2657-Pos Board B49 REGULATORY ROLE OF LAMELLIPODIN IN MEMBRANE CURVATURE GENERATION CAPACITY OF ENDOPHILIN IN FAST ENDOPHILIN MEDI ATED ENDOCYTOSIS. Honey Priya James , Karthik Narayan, Akshatha Manjunatha, Francesco Milano, Tobias Baumgart 2658-Pos Board B50 CHARACTERIZATION OF THE RELAXOSOME USING ATOMIC FORCE MI CROSCOPY. Micaela Primer , Krystle J. McLaughlin, Zachary J. Donhauser 2659-Pos Board B51 PROTEIN ASSEMBLY IN CROWDED MEMBRANES: GENERATING POTEN TIAL ENERGY LANDSCAPES. Shikha Nangia 2660-Pos Board B52 IN VITRO RECONSTITUTION OF THE C. ELEGANS SYNAPTONEMAL COM PLEX. Brenda I. Cesar , Divya Yadav, Stephen D. Fried, Yumi Kim

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