BPS2025 Full Program

1859-Pos Board B53 PREDICTING STABILIZING MUTATIONS TO AN ALL-ΒΕΤΑ DOMAIN, 11FN3, WITH EMCAST. Kassandra Boshae , Mike Rothfuss, Levi J. McClelland, Bruce E. Bowler, Nicholas O’Connor 1860-Pos Board B54 ACCURATE PREDICTION OF SYMMETRY BREAKING IN THE FOLDING PROCESS OF A SYMMETRIC PROTEIN. Runjing Liu , Koji Ooka, Munehito Arai 1861-Pos Board B55 INNOVATIVE STRATEGIES IN PROTAC DESIGN: EVALUATING LINKER EF FICIENCY THROUGH PROTEIN FRUSTRATION ANALYSIS. Ning Ma , TianYi Yang, Elizaveta Mukhaleva, WenYuan Wei, Nagarajan Vaidehi 1862-Pos Board B56 BRAIN MALFORMATIONS AND SEIZURES BY IMPAIRED FUNCTION OF TRIC CHAPERONIN FOLDING MACHINERY. Piere Rodriguez-Aliaga , Flo rian Kraft, Weimin Yuan, Stephen Pak, Judith Frydman, Miriam Elbracht, Board B57 PROTEIN SILENCING BY DECOY PEPTIDES. Anoop Philip , Mayank Gupta, Aditya Shrivastava, Sri Rama Koti Ainavarapu, Debasis Das, Sudipta Maiti 1864-Pos Board B58 ON THE COOPERATIVITY OF FOLD-SWITCHING SEQUENCES. David Wang , Robert B. Best 1865-Pos Board B59 CHARACTERIZING THE STRUCTURE AND DYNAMICS OF THE MOLECU LAR CHAPERONE HSPB1. Alexander P. Plonski , Raymond Berkeley, Tien M. Phan, KRISTOF GROHE, Jeetain Mittal, Galia T. Debelouchina Protein-Small Molecule Interactions II (Boards B60 - B75) 1866-Pos Board B60 EXTENDING THE POPSHIFT APPROACH TO PROTEIN SMALL-MOLECULE BINDING. Louis G. Smith , Si Zhang, Gregory Bowman 1867-Pos Board B61 TEN EXAMPLES THAT THE BINDING “CONSTANT” IS NOT CONSTANT: CONSEQUENCES OF ACCOUNTING FOR SOLVATION. Daryl K. Eggers 1868-Pos Board B62 ATOMISTIC SIMULATIONS OF THE BRADYKININ TYPE 2 RECEPTOR AND DYNORPHIN. Dustin Hoang , Alvin Yu 1869-Pos Board B63 MAPPING OF HYDROPHOBIC AND DRUGGABLE BINDING SITES ON IRF3 PROTEIN: A COMPUTATIONAL STUDY USING MIXED SOLVENT SIMULA TIONS AND METADYNAMICS. Hemant Nagar , Sumit Sharma 1870-Pos Board B64 PH-REGULATED METAL SEQUESTRATION BY HUMAN ANTIMICROBIAL PROTEIN, S100A12. Mahil Kothalawala , Rupal Gupta, Qian Wang 1871-Pos Board B65 IMPROVING DATA REPRESENTATION OF METALLOPROTEINS IN THE PROTEIN DATA BANK. Alison Biester , Chenghua Shao, Zukang Feng, Ezra Peisach, Jasmine Y. Young, ww PDB, Stephen K. Burley 1872-Pos Board B66 UNRAVELING PROTEIN-GLYCOSAMINOGLYCAN INTERACTIONS: COM PUTATIONAL INSIGHTS INTO MOLECULAR RECOGNITION. Krzysztof K. Bojarski Ingo Kurth 1863-Pos

1873-Pos Board B67 EXPLORING THE PROTEIN-PROTEIN INTERFACIAL DISRUPTION MECHA NISMS OF TAU-DISAGGREGATING AND ANTIOXIDATING MOLECULE IN MEMBRANE-BOUND TAU-AMYLIN DIMER USING ALL-ATOM MD SIMU LATIONS. Kwan Hon K. Cheng , Luthary Segura 1874-Pos Board B68 IDENTIFICATION OF OLIGOSACCHARIDE ISOMERS USING ELECTROSTATI CALLY ASYMMETRIC NANOPORE. Yaxue Li , Fan Gao, Jia-Hong Wang, Liuqing Wen, Yi-Tao Long, Yi-Lun Ying 1875-Pos Board B69 Travel Award Winner STRUCTURE DETERMINATION AND METAL COORDINATION CHEMIS TRY OF A SET OF CLOSELY RELATED SMALL ORGANIC MOLECULE IRON CHELATING AGENTS. Chloe G. Alston , Aminah S. Coleman, Raymond Butcher, Christian S. Parry 1876-Pos Board B70 Travel Award Winner APPLICATION OF MOLECULAR DYNAMICS TO ELUCIDATE KEY BINDING INTERACTIONS FOR THE DEVELOPMENT OF THERAPEUTICS AGAINST OPIOID OVERDOSE. Emily N. Robinson , James M. Seckler, Alexander J. Crook, Stephen Lewis, Alan Grossfield 1877-Pos Board B71 DECODING ENTRANCE PATHS FOR LIGANDS TO PROLYL OLIGOPEPTI DASE. Katarzyna Walczewska-Szewc , Jakub Rydzewski 1878-Pos Board B72 PREDICTING BRIDGING WATERS IN PROTEIN-LIGAND INTERFACES: A 3D-RISM APPROACH. Felipe S. Carvalho, Steven Ramsey, Kurtzman Tom, Tyler Luchko 1879-Pos Board B73 BIOPHYSICAL AND COMPUTATIONAL EXPERIMENTS REVEAL RAPID HEME TRANSFER BETWEEN CONSERVED CHAPERONES IN ACTINOBAC TERIA VIA AN ULTRAWEAK PROTEIN-PROTEIN INTERACTION. Brendan J. Mahoney , Kade Cheatham, Jordan Ford, Andrew K. Goring, Joseph Loo, Jeffery M. Wereszczynski, Robert T. Clubb 1880-Pos Board B74 AN AMINOSTEROL DERIVATIVE CAN DISAGGREGATE AΒ42 FIBRILS AND REDUCE FURTHER SEEDING CAPABILITY. Supria S. Shroff , Joseph E. Buselmeier, Lucas B. Fallot, Ryan Limbocker 1881-Pos Board B75 STRUCTURAL INFLUENCE OF POLYPHENOLS ON THE CYTOTOXICITY OF A PORE-FORMING AGENT. Michael Nguyen , Donald J. Darrel, Lucas B. Fallot, Simuck F. Yuk, Ryan Limbocker Protein Dynamics and Allostery II (Boards B76 - B99) 1882-Pos Board B76 Travel Award Winner PROTEIN-PROTEIN INTERACTIONS AND PRE-ORGANIZATION OF REAC TIVE SITES IN CELLULAR COPPER TRAFFICKING USING MOLECULAR DY NAMICS SIMULATIONS AND MARKOV STATE MODELS. Soumak Ghosh , Sk Hasibo Hassan, Avisek Das 1883-Pos Board B77 SELF-ASSEMBLY OF GLYCOLYSIS REGULATORY ENZYME, PFKL-N702T, INTO A DOUBLE-LAYER 2D LATTICE. Shuangyu Luo , Xiaoding Jiang, Ku Lung Hsu, Bradley A. Webb, Yi-Chih Lin 1884-Pos Board B78 IDENTIFICATION AND ANALYSIS OF ALLOSTERIC DYNAMICS IN TROPO NIN C BY MOLECULAR DYNAMICS SIMULATION. Matthew C. Childers , Michael Regnier

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