BPS2026 Program Book

Protein-Small Molecule Interaction II (Boards B28 - B40)

Membrane Protein Dynamics II (Boards B41 - B55) 2083-Pos Board B41 FROM CRYO-EM STRUCTURES TO DYNAMIC LANDSCAPES: MOLECULAR SIMULATIONS OF IONOTROPIC GLUTAMATE RECEPTORS. Muhammed Aktolun , Shanti P. Gangwar, Maria V. Yelshanskaya, Laura Y. Yen, Thomas P. Newton, Maria G. Kurnikova, Alexander I. Sobolevsky 2084-Pos Board B42 MOLECULAR DYNAMICS SIMULATIONS: INSIGHT INTO EFFECTS OF POLYMER OSMOLYTES ON MEMBRANE PROTEIN HYDRATION. C. Swathi K. Menon, Lauren E. Thaller , Thomas Huber, Andrey V. Struts, Evelyn W. Cheng, Zachary T. Bachler, Suchithranga M.D.C. Perera, Thomas P. Sakmar, Michael F. Brown 2085-Pos Board B43 STRUCTURAL DYNAMICS OF HIV-1 ENVELOPE GLYCOPROTEINS ON VIRIONS UNCOVERED BY MOLECULAR DYNAMICS AND CRYO-ELECTRON TOMOGRAPHY. Hung N. Do , Jacob T. Croft, Klaus N. Lovendahl, Daniel Leaman, Poopa Jain, Katelyn Chase, Chengbo Chen, Cynthia Derdeyn, Michael Zwick, Sandrasegaram Gnanakaran, Kelly K. Lee 2086-Pos Board B44 Travel Award Winner STRUCTURAL DYNAMICS OF THE HUMAN MU-OPIOID RECEPTOR IN A LIPID-FREE ENVIRONMENT. Eugene Agyemang , Thomas T. Joseph, Naresh C. Osti, Eugene Mamontov, Hugh M. O’Neill, Renyu Liu, Rajan Lamichhane 2087-Pos Board B45 Travel Award Winner INVESTIGATING THE IMPACT OF ALZHEIMER’S DISEASE RELEVANT GE NETIC VARIANTS OF ABCA7 TRANSPORT PROTEINS. Skylar L. Grimsley , Lesley Canseco, Nicole Fournier, Jamaine S. Davis, Chrystal Starbird 2088-Pos Board B46 DYNAMIC PORIN ADAPTATION LIMITS DRUG UPTAKE IN ESCHERICHIA COLI. Romit Bishayi 2089-Pos Board B47 NOVEL DIMERIZATION INHIBITORS FOR THE ORPHAN CLASS C GPCR GPRC5B. Margherita Persechino 2090-Pos Board B48 MOLECULAR ANALYSIS OF CANCER-ASSOCIATED BCL-2 MUTANTS REVEALS MECHANISMS TOWARDS VENETOCLAX RESISTANCE. Jonas Aufdermauer , Ian de Ridder, Marasim Khan, Geert Bultynck, Ana J. Garcia Saez 2091-Pos Board B49 Travel Award Winner ANALYSIS OF FLICKER NOISE IN CFTR CONFORMATIONS WITH A TRAN SISTOR MODEL. Eduardo Martinez Marin , Guiying Cui, Nael A. McCarty, Andrew W. Eckford, William D. Hunt 2092-Pos Board B50 MECHANISMS CONTROLLING SHIP1 LOCALIZATION AND DYNAMICS DURING NEUTROPHIL CHEMOTAXIS. Althea Amaris , Scott D. Hansen 2093-Pos Board B51 MULTISCALE SIMULATIONS OF STYRENE-MALEIC ACID CO-POLYMERS (SMALPS). Barbara Abreu , Phillip J. Stansfeld 2094-Pos Board B52 19F-NMR-GUIDED INTERMEDIATE-STATE-TRAPPED MUTANTS PINPOINT GPCR CONFORMATIONAL ALLOSTERY. Libin Ye , Xudong Wang, Maxine Bi, Jinan Wang, Yinglong Miao, Yifan Cheng, Chris Neale 2095-Pos Board B53 RELEASE OF THE HIV-1 FUSION PEPTIDE, A KEY INITIAL STEP FOR VIRAL-HOST MEMBRANE FUSION, REVEALED BY SELECTIVE GAUSSIAN ACCELERATED MOLECULAR DYNAMICS SIMULATION. Hung N. Do , Ash ley L. Bennett, Priyamvada Acharya, Rory Henderson, Sandrasegaram Gnanakaran

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2070-Pos Board B28 EXPERIMENTAL AND COMPUTATIONAL EVALUATION OF A CYCLIC PEPTIDE WITH STRONG AFFINITY FOR SICKLE HEMOGLOBIN. Mamadou Sangare 2071-Pos Board B29 DYNAMIC RESISTANCE MECHANISMS OF SARS-COV-2 MPRO INHIBI TOR NIRMATRELVIR VIA ENHANCED SAMPLING AND EXPERIMENTAL METHODS. Yao Fu 2072-Pos Board B30 Travel Award Winner SEARCHING FOR A CURE FOR HIV-1/AIDS THROUGH INHIBITING THE VIRAL NEF PROTEIN. Parisa Taklifi , Mohammad Karimian Shamsabadi, Travel Award Winner SUBSTRATE BINDING SITES AND CONFORMATIONAL DYNAMICS OF THE BACTERIAL PEPTIDOGLYCAN SYNTHASE COMPLEX. Martin Yepes , Nicolas N. Yehya, Amilcar J. Perez, Ruiwen Xiong, Brooke Britton, Albert Y. Lau, Jie Xiao 2074-Pos Board B32 EXPLORING GSDMD-METAL ION INTERACTIONS. Gozde Ulas , Elizabeth Helgason, Przemyslaw Dutka 2075-Pos Board B33 CO-STIMULATION OF TREM2 WITH COOPERATIVE LIGANDS COUN TERACTS LOST ACTIVITIES CAUSED BY ALZHEIMER’S DISEASE ASSOCI ATED VARIANTS. Rory A. Greer , Shan-Zhong Yang, Thomas J. Brett, Erik Roberson, Yuhua Song 2076-Pos Board B34 ROLE OF INTRACELLULAR LACTATE ON MUSCLE TISSUE’S MYOGLOBIN FATTY ACID/ACYLCARNITINE INTERACTION IN CARDIAC ISCHEMIC CONDITIONS. Sree V. Chintapalli 2077-Pos Board B35 CHARACTERIZATION OF FUNCTIONAL ACTIVITY AND BINDING ENER GETICS FOR AURINTRICARBOXYLIC ACID (ATA) ANALOG INTERACTIONS WITH HOST AND VIRAL TARGETS. Conceicao A. Minetti , David P. Re mata, Kenneth J. Breslauer 2078-Pos Board B36 EARLY STUDY AND DISCOVERY OF HEMATOPOIETIC PROTEIN TYROSINE PHOSPHATASE (HE-PTP) INHIBITORS USING COMPUTATIONAL CHEMIS TRY. Alexandria L. Kepes 2079-Pos Board B37 WHAT’S THE BIG DEL? HARNESSING COMPUTATIONAL TOOLS TO MAXI MIZE THE POTENTIAL OF DNA-ENCODED LIBRARIES. Marissa Dolorfino 2080-Pos Board B38 IN SILICO CHARACTERIZATION OF NOVEL MOLECULAR INTERACTION OF SSRI-INDUCED TREMORS VIA NEUROMUSCULAR JUNCTION PROTEIN INTERACTIONS. Esraa A. Aldkheil 2081-Pos Board B39 MECHANISTIC INSIGHTS INTO SUBSTRATE SELECTIVITY AND BINDING ROUTES TO LACCASE FOR EFFICIENT WASTEWATER TREATMENT. Anushka Biswas 2082-Pos Board B40 ION-SELECTIVE STRUCTURAL TRANSITIONS OF A DISORDERED REPEATS IN-TOXIN PROTEIN DOMAIN. Alana P. Gudinas , Gatha M. Shambharkar, Marina P. Chang, Daniel Fernández, Tsutomu Matsui, Danielle J. Mai Xiaofei Jia 2073-Pos Board B31

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