Biophysical Society 65th Annual Meeting Program Guide

1426-Pos B oard B28 CONFORMATIONAL STRUCTURAL ALTERATION OF NCS1 PROTEIN THROUGH PB 2+ AND MN 2+ ASSOCIATION. Md. Shofiul Alam , Samiol Azam, Jaroslava Miksovska 1427-Pos B oard B29 HIGH-RESOLUTION INSIGHTS INTO NASCENT-CHAIN CONFORMATION BY SINGLE-PARTICLE CRYO-ELECTRON MICROSCOPY. Meranda Masse, Christopher Morgan, Wanting Wei , Edward W. Yu, Silvia Cavagnero 1428-Pos B oard B30 PROBING THE VISCOSITY OF AQUEOUS SOLUTIONS CONTAINING RIBOSOME-BOUND NASCENT PROTEINS. Xi Chen , Rachel Hutchinson, Ningkun Zhou, Silvia Cavagnero 1429-Pos B oard B31 MISFOLDING-ASSOCIATED EXPOSURE OF BURIED RESIDUES IN MUTANT SOD1 FACILITATES BINDING TO TRAF6. Pranav Garg , Sabrina Semmler, Charlotte Baudouin, Christine Vande Velde, Steven S. Plotkin 1430-Pos B oard B32 RARE EVENT PREDICTION OF VON WILLEBRAND FACTOR MULTIMER UNFOLDING IN EXTENSIONAL FLOW. Sagar Kania , Edmund B. Webb, Alparslan Oztekin, Xuanhong Cheng, Xiaohui Zhang 1431-Pos B oard B33 COVALENT DOCKING AND MOLECULAR DYNAMICS SIMULATIONS REVEAL THE RESISTANCE-GRANTING MUTATIONS A237R/K IN TEM BETA- LACTAMASE. Gabriel Monteiro da Silva , Jordan Yang, Bunlong Leang, Jes- sie Huang, Daniel M. Weinreich, Michael Stiffler, Brenda M. Rubenstein 1432-Pos B oard B34 RATIONAL DESIGN OF MULTIVALENT ANTICANCER PEPTIDES INHIBIT- ING PD-1/PD-L1 INTERACTION. Bailing Zhang , Xiyao Cheng, Meng Gao, Yongqi Huang, Zhengding Su Protein Dynamics and Allostery II (Boards B35 - B56) 1433-Pos B oard B35 MECHANICAL RESPONSE OF THE A6 TCR IN COMPLEX WITH PMHC WITH AND WITHOUT LOAD. Ana C. Chang-Gonzalez , Wonmuk Hwang, Robert J. Mallis, Matthew J. Lang, Ellis L. Reinherz 1434-Pos B oard B36 UNRAVELLING ALLOSTERIC CROSS-TALK BETWEEN CO-ACTIVATOR PEP- TIDE AND LIGAND BINDING SITE IN GLUCOCORTICOID RECEPTOR. Giuseppina La Sala , Anders Gunnarsson, Karl Edman, Christian Tyrchan, Anders Hogner, Andrey Frolov 1435-Pos B oard B37 THE SARS-COV-2 SPIKE VARIANT D614G FAVORS AN OPEN CONFORMA- TIONAL STATE. Rachael A. Mansbach , Srirupa Chakraborty, Kien Nguyen, David C. Montefiori, Bette Korber, Gnana Gnanakaran 1436-Pos B oard B38 MOLECULAR DYNAMICS SIMULATIONS UNRAVEL THE MYSTERIES OF HEMOGLOBIN DISEASES. Premila P. Samuel , David A. Case 1437-Pos B oard B39 DYNAMICAL BASIS OF ALLOSTERIC ACTIVATION FOR THE PLASMODIUM FALCIPARUM PROTEIN KINASE G. Jinfeng Huang , Jung Ah Byun, Bryan VanSchouwen, Philipp Henning, Laura-Li Sarmiento Murga, Friedrich W. Herberg, Giuseppe Melacini 1438-Pos B oard B40 MULTI-SCALE SIMULATIONS AND NEUTRON SCATTERING EXPERIMENTS REVEAL DYNAMICAL PROPERTIES OF THE BACTERIAL CYTOPLASM NEAR CELL-DEATH TEMPERATURE. Stepan Timr , Daniele Di Bari, Judith Peters, Alessandro Paciaroni, Fabio Sterpone

1439-Pos B oard B41 GATING MECHANISM OF AN ANCIENT TRP CHANNEL IN YEAST REVEALED BY MOLECULAR DYNAMICS SIMULATIONS. Tofayel Ahmed, Collin Nisler , Vera Moiseenkova-Bell, Marcos M. Sotomayor 1440-Pos B oard B42 SARS-COV-2 SIMULATIONS GO EXASCALE TO CAPTURE SPIKE OPENING AND REVEAL CRYPTIC POCKETS ACROSS THE PROTEOME. Maxwell I. Zimmerman , Gregory Bowman 1441-Pos B oard B43 DIFFNETS FOR DEEP LEARNING THE STRUCTURAL DETERMINANTS OF PROTEINS BIOCHEMICAL PROPERTIES BY COMPARING DIFFERENT STRUC- TURAL ENSEMBLES. Michael D. Ward , Maxwell Zimmerman, S. Joshua Swamidass, Gregory Bowman 1442-Pos B oard B44 DISTINCT DIFFERENCES IN THE INTERACTIONS OF RECEPTOR BINDING DOMAINS OF SARS-COV-2 AND SARS-COV WITH HUMAN ACE2. Atanu Acharya , Anna Pavlova, Christophe J. Chipot, James C. Gumbart 1443-Pos B oard B45 IN SILICO INSIGHTS ON THE ALLOSTERIC MODULATION OF THE ΜU- OPIOID RECEPTOR AND G PROTEIN COMPLEX IN THE PRESENCE OF AGO- NIST LIGAND BU72 AND POTENTIAL POSITIVE ALLOSTERIC MODULATOR BMS-986121. Mac Kevin E. Braza , Christian Seitz, J. AndrewMcCammon, Rommie E. Amaro, Ricky B. Nellas 1444-Pos B oard B46 TRANSFER ENTROPY CALCULATIONS PROVIDE NOVEL INSIGHTS INTO IN- FORMATION FLOW PATHWAYS IN ERK2. Luisa Garcia Michel, Clara Keirns, Daniel A. Barr 1445-Pos B oard B47 KINETIC ENERGY FLOWS IN ACTIVATED DYNAMICS OF BIOMOL- ECULES. Huiyu Li , Ao Ma 1446-Pos B oard B48 ALLOSTERY AND EPISTASIS AS INHERENT PROPERTIES OF ANISOTROPIC NETWORKS. Paul Campitelli , S. Banu Ozkan 1447-Pos B oard B49 A NOVEL MECHANISM OF BIOMOLECULAR CONFORMATIONAL DYNAM- ICS: ENERGY FLOW IN PHASE SPACE. Shanshan Wu 1448-Pos B oard B50 INFORMATION PROPAGATION IN TIME THROUGH ALLOSTERIC SIGNAL- ING. Tushar Modi , S. Banu Ozkan, Steve Pressé 1449-Pos B oard B51 ADAPTIVE EVOLUTION OF SARS-COV-2: A PERSPECTIVE FROM DYNAM- ICS. Ismail C. Kazan , S. Banu Ozkan 1450-Pos B oard B52 NETWORK ANALYSIS AND KINETIC CLUSTERING METHODS APPLIED TO MOLECULAR DYNAMICS SIMULATIONS OF PROTEINS IN COMPLEX ENVI- RONMENTS. Jose C. Flores-Canales , Nils A. Berglund, Birgit Schiøtt 1451-Pos B oard B53 INVESTIGATION OF ALLOSTERIC INHIBITION MECHANISMS BY THE PEP- TIDE P5 ON THE ALZHEIMER’S DISEASE (AD) PATHOLOGICAL COMPLEX CDK5-P25 THROUGH MOLECULAR DYNAMICS SIMULATIONS. Tejaswi Tammareddy , Antonio Cardone, Sergio Hassan, Harish C. Pant, Mary Brady, Walid Keyrouz, Ram Sriram, Jeffery B. Klauda 1452-Pos B oard B54 COARSE-GRAINED MOLECULAR DYNAMICS SIMULATIONS OF CA 2+ - CALMODULIN. Jules Berlin Nde Kengne , Pengzhi Zhang, Jacob Ezerski, Peter G. Wolynes, Margaret S. Cheung

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