BPS2024 Full Program & Abstracts

2370-Pos Board B519 SIMPLEARBD: A MULTISCALE PARAMETRIZATION, SIMULATION AND VISUALIZATION FRAMEWORK INTEGRATING ATOM-RESOLVED BROWN IAN AND MOLECULAR DYNAMICS MODELS. Chun Kit Chan , Christopher M. Maffeo, Daipayan Sarkar, Aleksei Aksimentiev, Emad Tajkhorshid, Abhishek Singharoy 2371-Pos Board B520 QUANTIFYING THE EFFECTS OF MONOVALENT AND DIVALENT IONS ON THE DYNAMICS OF BIOMOLECULAR ASSEMBLIES. George Wanes , Paul C. Whitford 2372-Pos Board B521 PREDICTION OF PROTEIN STABILITY CHANGES UPON MUTATION USING MELD X MD. Alfonso Sierra , Emiliano Brini 2373-Pos Board B522 EXPANDED ENSEMBLE PREDICTIONS OF WATER-TOLUENE PARTITION COEFFICIENTS FOR SMALL DRUG-LIKE MOLECULES. Steven R. Goold , Robert M. Raddi, Vincent A. Voelz 2374-Pos Board B523 CAN MASSIVELY PARALLEL FREE ENERGY CALCULATIONS IMPROVE IN SILICO AFFINITY MATURATION OF DE NOVO DESIGNED MINIPRO TEINS? Dylan Novack , Si Zhang, Vincent Voelz 2375-Pos Board B524 OPTIMAL BOND CONSTRAINTS FOR MOLECULAR DYNAMICS SIMULA TIONS OF CHOLESTEROL. Balázs Fábián , Sebastian Thallmair, Gerhard Board B525 POLARIZABLE AMOEBA MODEL FOR SIMULATING MG 2+ ·PROTEIN·NUCLEOTIDE COMPLEXES . Julian A. Melendez , Peter R. Nagy, Sameer Varma Computational Methods and Machine Learning, Artificial Intelligence, and Bioinformatics II (Boards B526 - B553) 2377-Pos Board B526 THE ROLE OF CONTIGUOUS HYDROPHOBICITY AND NON-ALIPHATIC HYDROPHOBIC RESIDUES IN COEVOLUTION. Connor Pitman , Matthew Hansen, Grace H. Brannigan 2378-Pos Board B527 LOOPNET: A DEEP LEARNING MODEL FOR ANALYZING 2D DNA STRUC TURES. Daniel W. Oo , Michael L. Liu, Ryan B. McMillan, Ashley R. Carter 2379-Pos Board B528 LPATH: A SEMI-AUTOMATED PYTHON TOOL FOR CLUSTERING MOLECU LAR PATHWAYS. Jeremy M.G. Leung , Anthony Bogetti, Lillian T. Chong 2380 -Pos Board B529 LETHALITY PREDICTION OF SINGLE SITE OSTEOGENESIS IMPERFECTA MUTATIONS ON TYPE I COLLAGEN WITH GRAPH NEURAL NET WORKS. Yen-Lin Chen , Wei-Han Hui, Shu-Wei Chang 2381-Pos Board B530 IMPLEMENTING THE SPHERICAL GRIDS AND TREECODE ALGORITHM FOR EFFICIENT PARALLELIZATION OF LONG-RANGE ELECTROSTATIC INTERACTIONS. James E. Gonzales , Andrew C. Simmonett, Thomas A. Darden, Wonmuk Hwang, Bernard R. Brooks 2382 -Pos Board B531 TRANSFER LEARNING OF DEEP HYBRID LIGAND-BASED AND STRUC TURE-BASED DRUG DISCOVERY SCHEMES FOR IMPROVED PREDICTION OF OPIOID LIGANDS’ BIOACTIVITY. Davide Provasi , Marta Filizola Hummer 2376-Pos

2383 -Pos Travel Award Winner GENERATING IN SILICO PROTEIN STRUCTURAL ENSEMBLES THAT AGREE WITH SOLUTION-BASED EXPERIMENTS: AN HDX-MS-STEERED ADAP TIVE SAMPLING APPROACH FOR MOLECULAR DYNAMICS. Ally K. Smith , Daniel J. Deredge 2384 -Pos Board B533 AI-BASED MORPHOLOGY EVALUATION FOR NEURAL INDUCTION IN NEURAL STEM CELLS. Young-woo Jeon , Hyuntae Jeong, Minwoo Kang, Jennifer H. Shin 2385-Pos Board B534 LEVERAGING PROTEIN LANGUAGE MODELS AND GRAPH CONVOLU TIONAL NEURAL NETWORKS FOR ACCURATE PREDICTION OF LIGAND BIOACTIVITY IN CLASS A G PROTEIN-COUPLED RECEPTORS. Davide Provasi , Nicholas Riina, Olivia Cullen, Marta Filizola 2386-Pos Board B535 PROBING CHEMICAL EXCHANGE WITH STATISTICAL LEARNING. Kelechi Akwataghibe , Mubark Mebrat, Wade D. Van Horn, Ioannis Sgouralis 2387-Pos Board B536 REWEIGHTING TRAJECTORY SEGMENTS INTO STEADY STATE WITHOUT KNOWLEDGE OF THE SAMPLING DISTRIBUTION. Sagar Kania , Daniel M. Zuckerman 2388 -Pos Board B537 ANALYZING AND ENHANCING PROTEIN DYNAMICS WITH ARTIFICIAL INTELLIGENCE. Dedi Wang , Pratyush Tiwary 2389 -Pos Board B538 UNRAVELING THE EFFECT OF CHEMICAL PATTERNING ON HYDROPHO BICITY USING MACHINE LEARNING. Akash Pallath , Nicholas B. Rego, Andrew L. Ferguson, Amish J. Patel 2390 -Pos Board B539 Travel Award Winner NOVEL PROTEIN ENGINEERING APPROACH FOR CONFORMATIONAL STABILITY. Vishwambhar Bhandare , Mohasin Momin, Rushikesh Choud hari, Pratiksha Dhanure, Om Sharma 2391-Pos Board B540 DESIGN OF DUAL ALLOSTERIC INHIBITORS OF MEK AND RAF KINASES FOR CANCER TREATMENT. Nicholas Nesh 2392 -Pos Board B541 A TOOL FOR ANALYZING COMPLEX EPITOPE BINNING DATA OF MONO CLONAL ANTIBODIES. Kan Li , Richard H.C. Huntwork, Lynn Lin, Cliburn Chan, Sharon L. Schendel, Erica Ollmann Saphire, Georgia D. Tomaras, S. Moses Dennison 2393 -Pos Board B542 DECODING THE THERMODYNAMIC DETAILS OF TRANSMEMBRANE RECEPTOR SIGNALING FIDELITY: AN IN-SILICO APPROACH. Andres C. Cifuentes-Lopez , Colin D. Kinz-Thompson 2394 -Pos Board B543 A PROBABILISTIC APPROACH TO DETECT INTERMOLECULAR INTERAC TIONS IN SINGLE-MOLECULE LOCALIZATION MICROSCOPY. Xingchi Yan , Arvind Srinivasan, Polly Yu, Maxim B. Prigozhin 2395-Pos Board B544 STREAMLINING DEEP-LEARNING-BASED SEGMENTATION METHODS FOR MICROSCOPY IMAGES. Gideon Dunster , Matheus Palhares Viana, Susanne M. Rafelski 2396-Pos Board B545 Travel Award Winner INHOMOGENOUS BROADENING OF ANTENNA PROTEIN CHLOROPHYLL SITE ENERGIES DUE TO SIDE CHAIN CONFORMATIONAL AND PROTON ATION STATES DETERMINED BY MONTE CARLO MICROSTATE ANALY SIS. Gehan A. Ranepura , Bailey Raber-Smoot, Mohamed Elrefaiy, Junjun Mao, Marilyn R. Gunner, Doran I.G.B. Raccah Board B532

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