Biophysical Society 65th Annual Meeting Program Guide

383-Pos B oard B317 IMPROVING REPRODUCIBILITY OF AUTOMATICALLY GENERATED MAR- KOV MODELS FROMMOLECULAR DYNAMICS TRAJECTORIES. Andreas Volkhardt , Nicolai Kozlowski, Malte Schäffner, Helmut Grubmuller 384-Pos B oard B318 MEMBRANE BINDING OF FLAVIVIRAL NONSTRUCTURAL PROTEIN 1: COMPARATIVE SIMULATIONS OF ZIKA AND DENGUE VIRUS NS1 PRO- TEINS IN POPE BILAYERS. Muthukumaran Rajagopalan , Ramasubbu Sankararamakrishnan 385-Pos B oard B319 MOLECULAR DYNAMICS STUDY OF MEMBRANE BINDING MECHANISM ABOUT THE IMPACT ON MSMS OF PROTEIN MD SIMULATIONS BY THE RESEMBLANCE BETWEEN TICA PROJECTIONS AND COSINES. Malte Schäffner , Steffen Schultze, Nicolai Kozlowski, Andreas Volkhardt, Helmut Grubmuller 387-Pos B oard B321 TOWARDS PROTEIN FUNCTION PREDICTION BASED ON MOLECULAR DYNAMICS SIMULATIONS. Nicolai Kozlowski , Malte Schäffner, Andreas Volkhardt, Helmut Grubmuller 388-Pos B oard B322 ENHANCED SAMPLING MOLECULAR DYNAMICS TO DETERMINE FORCE RESPONSE IN PEPTIDE TENSION SENSORS. Yuvraj Singh , Glen M. Hocky 389-Pos B oard B323 CG2AT2: RECOVERING ATOMISTIC DETAILS FROM COARSE GRAIN SIMU- LATIONS. Owen N. Vickery , Phillip J. Stansfeld 390-Pos B oard B324 INHOMOGENEOUS SOLUBILITY-DIFFUSION MODEL GIVES INSIGHT IN EFFICACY OF COUNTING CROSSINGS METHOD TO CALCULATE THE MEM- BRANE PERMEABILITY. Samaneh Davoudi , An Ghysels 391-Pos B oard B325 A NOVEL GRID-BASED MOLECULAR DYNAMICS PROTOCOL TO SHUFFLE LIPIDS IN HETEROGENIOUS MEMBRANES. Sepehr Dehghanighahnaviyeh , Giuseppe Licari, Emad Tajkhorshid 392-Pos B oard B326 ELECTROSTIMULATED TRANSMEMBRANE TRAFFIC —MOLECULAR SIMULATIONS OF LIPID PORE RESPONSE TO PICOSECOND FIELD REVER- SAL. Federica Castellani , Tatiana Zvoraneva, Esin B. Sozer, P. Thomas Vernier 393-Pos B oard B327 RNA-PROTEIN INTERACTIONS IN MOLECULAR LIFE AND HEALTH: A COM- PUTATIONAL APPROACH. Mark D. Driver , Patrick R. Onck 394-Pos B oard B328 HOW EFFECTIVE ARE RETRO-INVERSO PEPTIDES? INSIGHTS FROMMD SUPPORTED BY PARAMAGNETIC NMR DATA. Dmitrii Luzik , Olga Rogache- va, Nikolai Skrynnikov Computational Methods and Bioinformatics I (Boards B329 - B350) 395-Pos B oard B329 DETECTING PROTEIN AND DNA/RNA STRUCTURES IN CRYO-EMMAPS OF INTERMEDIATE RESOLUTION USING DEEP LEARNING. Xiao Wang , Eman Alnabati, Tunde W Aderinwale, Sai Raghavendra Maddhuri Venkata Subramaniya, Genki Terashi, Daisuke Kihara OF A PERIPHERAL MEMBRANE PROTEIN OSH4. Sharmistha Das Karmakar , Jeffery B. Klauda 386-Pos B oard B320

396-Pos B oard B330 ANALYSIS OF LENGTH BIASES IN SINGLE-CELL RNA SEQUENCING OF UN- SPLICED MRNA BY MARKOV MODELING. Gennady Gorin , Lior Pachter 397-Pos B oard B331 DEVELOPMENT AND EVALUATION OF THE SILCS METHODOLOGY FOR TARGETING RNA WITH SMALL MOLECULES. Abhishek A. Kognole , Alex- ander D. MacKerell 398-Pos B oard B332 AUTOMATED LOCALIZATION AND QUANTIFICATION OF RNA TRAN- SCRIPTS FROM RNA-FISH IMAGE DATA. Blythe G. Hospelhorn , Benjamin K. Kesler, Gregor Neuert 399-Pos B oard B333 PREDICTION OF MEMBRANE PERMEATION OF SMALL DRUG MOLECULES USING SILCS ENERGY PROFILE WITH MACHINE LEARNING. Poonam B oard B334 THE EFFECT OF POINT MUTATIONS ON STRUCTURE AND DYNAMICS OF SARS-COV-2 MAIN PROTEASE MUTANTS. Elizabeth M. Diessner , Zixiao Zong, Thomas J. Cross, Gemma R. Takahashi, Marquise G. Crosby, Vesta Farahmad, Shannon Zhuang, Carter T. Butts, Rachel W. Martin 401-Pos B oard B335 STRUCTURE PREDICTION AND MOLECULAR PHYLOGENETIC ANALYSIS OF MEMBRANE INTERACTIONS IN SYNAPTOTAGMIN-LIKE PROTEINS. Nara L. Chon , Sherleen Tran, Christopher Miller, Hai Lin, Jefferson Knight 402-Pos B oard B336 EXTRACTING PROTEIN RECRUITMENT KINETICS TO DNA DAMAGE US- ING QFADD.PY. Samuel Bowerman , Jyothi Mahadevan, Philip Benson, Johannes Rudolph, Karolin Luger 403-Pos B oard B337 ANTIBODY MODELING USING MOLECULAR DYNAMICS AND SILCS FRAGMAPS. Asaminew H. Aytenfisu , Daniel J. Deredge, Erik H. Klontz, Jonathan Du, Eric J. Sundberg, Alexander D. MacKerell 404-Pos B oard B338 EXPLORING HOST-GUEST INTERACTIONS USING THE SITE-IDENTIFICATION BY LIGAND COMPETITIVE SATURATION (SILCS) METHOD. Wenbo Yu , Alexander D. MacKerell 405-Pos B oard B339 LIPID CONTACT PROBABILITY - AN ESSENTIAL AND PREDICTIVE PROPERTY FOR THE STRUCTURAL AND FUNCTIONAL STUDIES OF (MEMBRANE) PROTEINS. Lei Wang , Jiangguo Zhang, Dali Wang, Chen Song 406-Pos B oard B340 COMPREHENSIVE 3D-RISM ANALYSIS OF THE HYDRATION OF SMALL MOLECULE BINDING SITES IN LIGAND-FREE PROTEIN STRUCTURES. Takashi Yoshidome , Mitsunori Ikeguchi, Masateru Ohta 407-Pos B oard B341 EXTENSION OF THE UNRES PACKAGE FOR PHYSICS-BASED COARSE- GRAINED SIMULATIONS OF PROTEINS AND PROTEIN COMPLEXES TO VERY LARGE SYSTEMS. Adam K. Sieradzan, Cezary R. Czaplewski, Emilia A. Lubecka, Agnieszka G. Lipska, Agnieszka S. Karczynska, Artur P. Gieldon, Rafal Slusarz, Mariusz Makowski, Pawel Krupa, Mateusz Kogut, Anna An- toniak, Patryk A. Wesolowski, Antoni Augustynowicz, Henryk Leszczynski, Jozef A. Liwo 408-Pos B oard B342 USING TACTICS TO FIND DRUGGABLE POCKETS IN SARS-COV2 PRO- TEINS. Daniel J. Evans , Remy A. Yovanno, Sanim Rahman, Afif Bandak, Albert Y. Lau Pandey 400-Pos

F R I D A Y

T U

E S

D A Y

29