Biophysical Society 2020 Annual Meeting

Computational Methods and Bioinformatics I (Boards B539 - B568) 1471-Pos Board B539 INVESTIGATING THE CHANGES IN AMINO ACID PROPERTIES IN THE EVOLU- TIONARY AND MULTI-SCALE CONTEXT. Daniel Kool 1472-Pos Board B540 GENOME DASHBOARDS: A FRAMEWORK FOR UNIFYING INFORMATICS AND STRUCTURE. Zilong Li , Thomas C. Bishop 1473-Pos Board B541 SENSITIVITY OF DNA DAMAGE TO VARIANCE OF SIMULATION PARAMETERS IN MICROSCOPIC MONTE CARLO SIMULATION. Yujie Chi , Youfang Lai, Con- gchong Yan, Min-yu Tsai, Xun Jia 1474-Pos Board B542 CONVOLUTIONAL NEURAL NETWORKS BRIDGE MOLECULAR MODELS AND SOLUTION X-RAY SCATTERING EXPERIMENTS. Yen-Lin Chen , Lois Pollack 1475-Pos Board B543 STRUCTURAL INTERPRETATION OF HYDROGEN-DEUTERIUM EXCHANGE WITH MAXIMUM-ENTROPY SIMULATION REWEIGHTING.  Fabrizio Marinelli , Richard Bradshaw, José D. Faraldo-Gómez, Lucy R. Forrest 1476-Pos Board B544 FRET-BASED INTEGRATIVE STRUCTURAL MODELS AND THEIR DATABASE DEPOSITION. Christian A. Hanke , Hayk Vardanyan, Claus A. Seidel 1477-Pos Board B545 MULTI-SCALE IMPLEMENTATION OF 3D-RISM TO THE ELECTRONIC STRUC- TURE THEORY BEING APPLICABLE FOR SOLVATED BIOMOLECULES. Norio Yoshida 1478-Pos Board B546 A DIFFUSION BASED EMBEDDING OF THE STOCHASTIC SIMULATION ALGO- RITHM IN CONTINUOUS SPACE. Marcus Thomas , Russell S. Schwartz 1479-Pos Board B547 THEORETICAL INVESTIGATIONS OF SELECTED MUTATIONS AND EXPLORING THE CATALYTIC SPACE OF ADENYLOSUCCINATE LYASE - A POTENTIAL TARGET FOR L DONOVANI . Nikita Bora 1480-Pos Board B548 TARGETING COVALENT COMPLEX OF HUMAN TOPOISOMERASE I WITH DNA. Purushottam Tiwari , Yuk-Ching Tse-Dinh, Aykut Üren 1481-Pos Board B549 IDENTIFYING TIME-RESOLVED ALLOSTERIC SIGNALING PATHWAYS IN PROTEINS USING SUPERVISED MACHINE LEARNING. Nalvi D. Duro , Sameer Varma 1482-Pos Board B550 PROTEIN TRANSITION PATHWAY GENERATION GUIDED BY INTERNAL COOR- DINATE NORMAL MODES. Byung Ho Lee , Soon Woo Park, Hyunki Kim, Moon Ki Kim 1483-Pos Board B551 LEARNING DYNAMICAL INFORMATION FROM STATIC PROTEIN AND SE- QUENCING DATA. Philip Pearce , Francis G. Woodhouse, Aden Forrow, Halim Kusumaatmaja, Jorn Dunkel 1484-Pos Board B552 DETECTING FUNCTIONAL DYNAMICS IN PROTEINS WITH COMPARATIVE PERTURBED-ENSEMBLES ANALYSIS. Xin-Qiu Yao , Donald Hamelberg 1485-Pos Board B553 STATISTICAL ANALYSIS OF PROTEIN DYNAMICS USING THE KOSMOS DATA- BASE. Hyunki Kim , Soon Woo Park, Byung Ho Lee, Moon Ki Kim

1457-Pos Board B525 OBTAINING 3D ATOMISTIC STRUCTURE OF SACCHARIDES FROM RAMAN/ ROA/NMR SPECTROSCOPIC TECHNIQUES. Vladimir Palivec , Petr Bour, Pavel Jungwirth, Jakub Kaminsky, Hector Martinez-Seara 1458-Pos Board B526 MECHANISTIC STUDIES OF THE CATALYTIC PROCESS OF MORPHINONE REDUCTASE. Xi Chen 1459-Pos Board B527 BINDING OF MDM2 INHIBITORS VIA BIASED SAMPLING AND MULTI- ENSEMBLE MARKOV MODELS. Matthew F. Hurley , Vincent Voelz 1460-Pos Board B528 MOLECULAR DYNAMICS INVESTIGATION OF THE PHYSICAL BINDING OF THE NNK DIAZONIUM ION TO TP53 EXON 5. David Wahl , Christos Delig- karis, Evan Millam 1461-Pos Board B529 TRANSLOCATION OF ANTHRAX LETHAL FACTOR: PERSPECTIVES FROM ATOMIC MOLECULAR DYNAMICS SIMULATIONS. Piao Ma , Alfredo E. Cardenas, Mangesh Chaudhari, Ron Elber, Susan L. Rempe 1462-Pos Board B530 SOLVATION THERMODYNAMIC PROPERTIES OF ANIONIC AND NATURAL SULFATE-FREE SURFACTANT MOLECULES. Manori Jayasinghe , Harshini Board B531 COMPUTATIONAL STUDIES OF THE ORANGE CAROTENOID PROTEIN (OCP) FAMILIES, COMBINING COMPARATIVE MODELING AND MOLECULAR DY- NAMICS SIMULATION. Youngmoon Cho , Manhyuk Han, Yvette V. Villafani, Seung Joong Kim, Jiyong Park, Younil Park 1464-Pos Board B532 UNVEILING THE STRUCTURAL PROPERTIES OF HIV-1 VESICLE FROM HOOGSTEEN BASE PAIRING IN DNA VS RNA: THERMODYNAMICS AND KI- NETICS FROM ENHANCED SAMPLING SIMULATION AND MARKOV STATE MODELING. Dhiman Ray , Ioan Andricioaei 1466-Pos Board B534 EVALUATING BINDING AFFINITIES OF DIMERIZATION OF BAR PROTEINS IN SOLUTION AND ON MEMBRANE SURFACE. Adip Jhaveri 1467-Pos Board B535 Travel Awardee PROTON TRANSPORT THROUGH E. COLI CLC CHLORIDE/PROTON ANTI- PORTER IN THE PRESENCE OF BOUND FLUORIDE. Baris O. Aydintug 1468-Pos Board B536 LIPID PORE INSTABILITY IN BIPOLAR ELECTRICALLY STRESSED MEM- BRANES. Federica Castellani , Esin B. Sozer, P. Thomas Vernier 1469-Pos Board B537 MULTI-RESOLUTION MODEL OF THE EUKARYOTIC CYTOPLASM.  Han-Yi Chou , David N. Winogradoff, Christopher M. Maffeo, Aleksei Aksimentiev 1470-Pos Board B538 MULTI-RESOLUTION SIMULATIONS OF HIV GLYCAN SHIELD REVEAL MECHANISTIC ASPECTS OF IMMUNE EVASION. Srirupa Chakraborty , Cesar A. Lopez, Sandrasegaram Gnanakaran Fernando 1463-Pos COARSE-GRAIN MOLECULAR DYNAMICS SIMULATIONS.  Fabio A. Gonzalez-Arias , Tyler J. Reddy, Juan R. Perilla 1465-Pos Board B533

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