Biophysical Society 67th Annual Meeting Program Guide

Protein Structure and Conformation II (Boards B1 - B17) 872-pos Board B1 COMPUTATIONAL ASSESSMENT OF MOLECULAR MECHANISMS UNDER LYING HERG K + CHANNEL CONDUCTION AND AFFINITY FOR DRUG BIND ING. Khoa Ngo , Kyle Rouen, John R.D. Dawson, Kevin DeMarco, Aiyana M. Emigh Cortez, Jan Maly, Diego Lopez Mateos, Vladimir Yarov-Yarovoy, Colleen E. Clancy, Igor V. Vorobyov 873-pos Board B2 Travel Award Winner SIMULATIONS REVEAL MOLECULAR MECHANISMS OF HIGH AFFINITY AND SELECTIVE BINDING OF THE TARANTULA VENOM PROTOXIN-2 TO THE HUMAN NA V 1.7 CHANNEL. Khoa Ngo , Diego Lopez Mateos, Yanxiao Han, Vladimir Yarov-Yarovoy, Colleen E. Clancy, Igor V. Vorobyov 874-pos Board B3 BESTSEL: UPDATED WEBSERVER FOR SECONDARY STRUCTURE AND FOLD PREDICTION FOR PROTEIN CD SPECTROSCOPY. András Micsonai, Éva Moussong, Frank Wien, Eszter Boros, Henrietta Vadászi, Nikoletta Murvai, Young-Ho Lee, Tamás Molnár, Matthieu Réfrégiers, Yuji Goto, Ágnes Tantos, József Kardos 875-pos Board B4 THE POKY SUITE: THE REVOLUTIONIZED PLATFORM FOR BIOMOLECULAR STUDIES. Woonghee Lee , Mehdi Rahimi, Adilakshmi Dwarasala, Andrea E. Lopez, Yeongjoon Lee, Abigail Chiu, Zowie Werner 876-pos Board B5 GAUSSIAN-ACCELERATED MOLECULAR DYNAMICS TO PROBE MUTATIONS IN PARKINSON’S LRRK2 GENE. Aakash Davasam , Rommie E. Amaro 877-pos Board B6 A TOOLSET FOR THE SOLID-STATE NMR-BASED 3D STRUCTURE CALCULA TIONS OF PROTEINS. Abigail Chiu , Mehdi Rahimi, Yeongjoon Lee, Huong Nguyen, Woonghee Lee 878-pos Board B7 FLEX-LZERD: PROTEIN DOCKING WITH EXTREMELY LARGE CONFORMA TIONAL CHANGES. Charles Christoffer , Daisuke Kihara 879-pos Board B8 COMPUTATIONALLY EFFICIENT GRAPH NEURAL /CONVOLUTIONAL NETWORK CAPTURES PROTEIN GEOMETRY TO PREDICT AFFINITY AND DEVELOPABILITY. Pranav M. Khade , Vladimir Gligorijevic, AndrewWatkins 880 -pos Board B9 PARAMETERIZATION OF A SEQUENCE-SPECIFIC COARSE-GRAINED COL LAGEN MODEL. George A. Pantelopulos , Robert B. Best 881-pos Board B10 A BAYESIAN INFERENCE APPROACH TO DETERMINING STRUCTURAL ENSEMBLES USING CRYO-EM AND MOLECULAR DYNAMICS. Samuel Hoff , Massimiliano Bonomi 882-pos Board B11 Travel Award Winner CHARACTERIZING THE HYDROPHOBICITY OF PROTEINS TO PREDICT PRO TEIN ASSEMBLY. Jingjing Ji , Shikha Nangia 883-pos Board B12 GLOBAL MACHINE LEARNING MODEL PREDICTING ACTIVITY LEVEL OF ANY GPCRS BASED ON PROTEIN STRUCTURE. Parisa Mollaei , Amir Barati Board B13 A MOLECULAR DYNAMICS STUDY OF THE FGF1/FGF2 HETERODIMER IN HUMAN FIBROBLASTS. Shadi A. Badiee , Mahmoud Moradi Farimani 884-pos

885-pos Board B14 DESIGN AND ENGINEERING SWITCHABLE ARTIFICIAL METALLOPRO TEINS. Peter J. Thompson , Saman Fatima, Uditha Velidandla, Lisa Olshansky 886 -pos Board B15 COMPUTATIONAL CONSTRUCTION OF HEPATITIS C VIRUS CORE PROTEIN TERTIARY STRUCTURE WITH VARIOUS MODELING METHODS. Je-Wen Liou , Hemalatha Mani 887-pos Board B16 ANHARMONIC POTENTIAL ENERGY LANDSCAPES OF THERMALLY EXCITED PROTEIN VIBRATIONS. Michael Sauer , Matthias Heyden 888 -pos Board B17 THE CURIOUS CASE OF THE DISASSEMBLING ATP SYNTHASE STUDIED US ING MOLECULAR DYNAMICS SIMULATIONS. Jacob Layton , Chun Kit Chan, Jonathan T. Nguyen, Nelli Mnatsakanyan, Abhishek Singharoy Protein-Small Molecule Interactions I (Boards B18 - B36) 889-pos Board B18 COMPUTATIONAL FRAGMENT SCREENING OF DIMERIC SARS-COV-2 MAIN PROTEASE. Rashad L. Reid , Vincent Voelz 890-pos Board B19 FULLY AUTOMATED SCREENING OF COMPOUND LIBRARIES IN DRUG DISCOVERY USING DOCKING AND MOLECULAR DYNAMICS. Sebastian Wingbermühle , Erik Lindahl 891-pos Board B20 RELATION IN LIGAND DYNAMICS AND PROTEIN MUTATION USING UN SUPERVISED MACHINE LEARNING. Ikki Yasuda , Katsuhiro Endo, Yoshinori Hirano, Eiji Yamamoto, Kenji Yasuoka 892-pos Board B21 BENCHMARKING A NOVEL ENSEMBLE DOCKING METHOD. Louis G. Smith , Borna Novak, Gregory R. Bowman 893-pos Board B22 COMPARATIVE INVESTIGATION OF LIGAND BINDING OF HEME-CONTAIN ING DIOXYGENASES BY COMPUTER MODELING. Inseok Song 894-pos Board B23 ABSOLUTE BINDING FREE ENERGY CALCULATIONS FOR MOLECULES BINDING TO THE GPCR GCGR AT THE PROTEIN/BILAYER/WATER INTER FACE. Charlie Cook , Ronald Knegtel, Ewa Chudyk, Philip C. Biggin 895-pos Board B24 APPLICATION OF MOLECULAR DYNAMICS TO ELUCIDATE KEY BINDING INTERACTIONS FOR THE DEVELOPMENT OF THERAPEUTICS AGAINST OPIOID OVERDOSE. Emily N. Robinson , Alan Grossfield 896-pos Board B25 TARGETING M-RAS AND RAF KINASES BY DUAL ALLOSTERIC INHIBI TORS. Nicholas Nesh 897-pos Board B26 Travel Award Winner IDENTIFICATION OF NOVEL INHIBITORS TARGETING KRAS-SOS1 INTER ACTIONS BY STRUCTURE-BASED DRUG DESIGN. Neel A. Patel , Timothy Hasse, Evan Malin, Jeremy M. Kelm, Navnath Gavande, Yu-ming Huang 898-pos Board B27 A MOLECULAR DYNAMICS STUDY ON SPECIFICITY AND SENSITIVITY OF PDE5 INHIBITORS TO PDE5 AND PDE6. Seunghun Song

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