Biophysical Society 67th Annual Meeting Program Guide

692-pos Board B513 A DEEP-LEARNING MODEL FOR THE PREDICTION OF PROTEIN DO MAINS. Renta Sato , Toru Ekimoto, Takashi Yoshidome 693-pos Board B514 MACHINE LEARNING ANALYSIS OF SH-DIPEPTIDE DYNAMICS FROM ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS. Zixiao Zong, Carter T. Butts 694-pos Board B515 UNRAVELING THE ENCRYPTED LIPOPHILICITY OF DISULFIDE BRIDGES IN THE MOLECULAR ARCHITECTURE OF PROTEINS AND PEPTIDES: A MACHINE LEARNING APPROACH IN STRUCTURAL BIOINFORMATICS. William J. Zamora , Jose Rodríguez, Adriana García, Silvana Pinheiro 695-pos Board B516 NOVEL BIOMOLECULAR FINGERPRINT USING GRAPH CONVOLUTIONAL NETWORKS. Ali Risheh , Negin Forouzesh 696-pos Board B517 HIGH-THROUGHPUT BINDING FREE ENERGY SIMULATIONS: APPLICA TIONS IN DRUG DISCOVERY. S. Benjamin Koby , Evgeny Gutkin, Filipp Gusev, Chamali M. Narangoda, Olexandr Isayev, Maria G. Kurnikova 697-pos Board B518 DETERMINE LIGAND BINDING KINETICS TO A MEMBRANE PROTEIN US ING BROWNIAN DYNAMICS SIMULATION. Esra Mantei , Zhi-Feng Huang, Yu-ming Huang 698-pos Board B519 LESSONS LEARNED THROUGH WEIGHTED ENSEMBLE SIMULATIONS OF A (SURPRISINGLY) CHALLENGING PROTEIN-LIGAND UNBINDING SYSTEM. Anthony T. Bogetti 699-pos Board B520 PREDICTING PLANT-SPECIFIC SMALL MOLECULE BINDING VARIABILITY ACROSS SPECIES. Duncan Boren 700-pos Board B521 POSE CLASSIFICATION USING THREE-DIMENSIONAL ATOMIC STRUC TURE-BASED NEURAL NETWORKS APPLIED TO ION CHANNEL-LIGAND DOCKING. Heesung Shim , Hyojin Kim, Jonathan Allen, Heike Wulff 701-pos Board B522 BLIND PROTEIN-LIGAND DOCKING WITH DIFFUSION-BASED DEEP GEN ERATIVE MODELS. Gabriele Corso, Bowen Jing , Hannes Stark, Regina Barzilay, Tommi Jaakkola 702-pos Board B523 OVERCOMING HYSTERESIS IN LIGAND BINDING POTENTIAL OF MEAN FORCE CALCULATIONS. Alejandro Martínez-León , Jochen S. Hub 703-pos Board B524 MOLECULAR BASIS OF PROTEIN-PROTEIN INTERACTIONS IN A HOMOL OGOUS SET OF DROSOPHILA NEURONAL PROTEINS USING MACHINE LEARNING. Emma Goulard Coderc de Lacam , Christophe J. Chipot 704-pos Board B525 ENSEMBLE OPTIMIZER: INTERPRETABLE SCORING FUNCTIONS FOR VIRTUAL SCREENING. Roshni Bhatt , Ann Wang, Jacob D. Durrant 705-pos Board B526 COMPUTATIONAL DRUG REPURPOSING EFFORT FOR IDENTIFYING NOV EL HITS AGAINST Y BOX BINDING PROTEIN 1 AS A TARGETED THERAPY FOR OVARIAN CANCER. Serdar Durdagi , Lalehan Oktay 706-pos Board B527 DISCOVERY OF POTENTIAL PD-L1 SMALL MOLECULE INHIBITORS AS NOVEL CANCER THERAPEUTICS USING MACHINE LEARNING-BASED QSAR MODELS: A VIRTUAL DRUG REPURPOSING STUDY. Pinar Siyah , Serdar Durdagi, Busecan Aksoydan

707-pos Board B528 HIGHER ANTIGEN OCCUPANCY OF HIGH AVIDITY CSP SERUM ANTIBOD IES ASSOCIATES WITH PROTECTION AGAINST HUMAN MALARIA. Kan Li , Gillian Q. Horn, Milite Abraha, Rachel L. Spreng, S. Munir Alam, Adrian V.S. Hill, Katie Ewer, Georgia D. Tomaras, S. Moses Dennison 708-pos Board B529 ANALYSIS OF THE CONSERVED AND MUTATED AMINO ACID SEQUENCES IN THE SPIKE PROTEIN ENHANCES THE UNDERSTANDING OF PHYLOG NETIC RELATIONSHIP AMONG CORONAVIRUS VARIANTS FROM THE WILD TYPE. Asmaa Awan , Roshan Paudel 709-pos Board B530 MORPHODYNAMIC AND MOTILITY FEATURE-BASED DEEP LEARNING CLASSIFICATION FOR SUBTYPES OF CANCER-ASSOCIATED FIBRO BLASTS. Minwoo Kang , Somayadineshraj D., Chanhong Min, Jennifer H. Shin 710-pos Board B531 DESIGN OF IMMUNOGENS FOR ELICITING ANTIBODY RESPONSES THAT MAY PROTECT AGAINST SARS-COV-2 VARIANTS. Eric Wang , Arup K. Chakraborty 711-pos Board B532 TOWARDS GENERALIZABLE PREDICTION OF ANTIBODY THERMOSTA BILITY USING MACHINE LEARNING ON SEQUENCE AND STRUCTURE FEATURES. Ameya Uddhav Harmalkar , Jeffrey J. Gray, Kathy Wei

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