BPS2025 Full Program

Protein Structure and Conformation III (Boards B1 - B33)

1819-Pos Board B13 COARSE-GRAINED AND MULTISCALE MODELING OF LYTIC POLYSACCHA RIDE MONOOXYGENASES: INSIGHTS INTO FAMILY-SPECIFIC DYNAMICS AND PROTEIN FRUSTRATION. Deekshanyaa Karthikeyan, Shreya Hariku mar, Ragothaman M. Yennamalli 1820-Pos Board B14 MOLECULAR DYNAMICS SIMULATION OF CONFORMATIONAL CHANGES IN THE IGF1R/INSR HYBRID HETERODIMER INDUCED BY THE ALA711 GLU714 DELETION MUTATION. Yichao Wu , Sean E. Johnson, Antonio Lucena-Cacace, Vivian Hwa, Ai Shinobu 1821-Pos Board B15 MOLECULAR DYNAMICS SIMULATION OF TREM2-DAP12 COMPLEX: INSIGHTS INTO ALZHEIMER’S DISEASE. Zhiwen Zhong , Martin Ulm schneider, Chris D. Lorenz 1822-Pos Board B16 MOLECULAR DYNAMICS SIMULATIONS PROVIDE INSIGHTS INTO M. SMEGMATIS TOP1A CONFORMATIONAL DYNAMICS DURING DNA GATE TRANSITION. Deepesh Sigdel , K. Maria Mills 1823-Pos Board B17 EXTRACTING PROTEIN ENSEMBLES FROM CRYO-EM 2D DATA AND RE CONSTRUCTED 3D MAPS. Samuel Hoff , Massimiliano Bonomi 1824-Pos Board B18 REFINING CRYO-EM MAPS USING QUANTUM-MECHANICAL DENSITY CALCULATIONS TO ACCURATELY CHARACTERIZE POORLY SOLVED RE GIONS IN PROTEIN-NUCLEIC ACID COMPLEXES. Giulia Palermo , Mohd Ahsan 1825-Pos Board B19 STRUCTURAL ASSEMBLY OF HUMAN MITOCHONDRIAL PNPASE REVEALS ITS MUTATIONAL IMPACT ON RNA DECAY AND DISEASES. Hanna S. S. Yuan , Yi-Ching Li, Woei-Chyn Chu 1826-Pos Board B20 BINDING AFFINITY OF OLIGOMERICALLY LOCKED CXCL4 TO ACKR1. Patrick van Ravesteyn , Jenna Costelloe, Irina V. Nesmelova 1827-Pos Board B21 DESIGN & CHARACTERIZATION OF DE NOVO PEPTIDE INHIBITORS AGAINST AN EBOLA VP35 IID CRYPTIC POCKET. Mark B. Bray , Shahlo Solieva, Prajna Mishra, Devin Kelly, Matthew A. Cruz, Gregory Bowman 1828-Pos Board B22 A CRYPTIC POCKET IN EBOLA VP35 ALLOWS SMALL MOLECULES TO INHIBIT RNA BINDING. Devin G. Kelly , Matthew A. Cruz, Upasana L. Mallimadugula, Mark B. Bray, Prajna Mishra, Gregory R. Bowman 1829-Pos Board B23 STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF INTEGRIN ALPHA5-TARGETING ANTIBODIES FOR ANTI-ANGIOGENIC THERA PY. Adam Nguyen , Joel B. Heim, Gabriele Cordara, Matthew C. Chan, Hedda Johannesen, Cristine Charlesworth, Ming Li, Caleigh M. Azumaya, Benjamin Madden, Ute Krengel, Alexander Meves, Melody G. Campbell 1830-Pos Board B24 SOLUTION TO THE HYDRATION PROBLEM. Patrick J. Fleming , John J. Correia, Karen G. Fleming 1831-Pos Board B25 LIGAND BINDING INTIATES SINGLE-MOLECULE INTEGRIN CONFORMA TIONAL ACTIVATION. Jing Li

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1807-Pos Board B1 DEVELOPMENT OF A POLARIZABLE FORCE FIELD FOR PHOSPHORYLATED PROTEINS AND POLYPEPTIDES. Justin A. Lemkul , Laura I. Gil Pineda, Candace J. Miller, Alexander D. MacKerell 1808-Pos Board B2 DEVELOPMENT OF ULTRA-COARSE-GRAINED MODELS FOR PROTEIN DYNAMICS: ADVANCEMENT TOWARDS INTEGRATION TO MULTISCALE WORKFLOWS. Fikret Aydin , Konstantia Georgouli, Loïc Pottier, Tomas Oppelstrup, Timothy S. Carpenter, Jeremy O.B. Tempkin, Peer-Timo Bremer, Dwight V. Nissley, Fred Streitz, Felice C. Lightstone, Helgi Ingolfs son 1809-Pos Board B3 COARSE-GRAINING WITH MARTINI 3 FOR STUDYING CROSSLINKED COL LAGEN FIBRILS UNDER FORCE. Johanna Buck , Matthias Brosz, Camilo Aponte-Santamaria, Frauke Graeter 1810-Pos Board B4 SIMULATION OF BIOPOLYMERIZATION ON SURFACES IMPLICATIONS FOR BIOGENESIS. Sylvia Greene , James R. Doyle 1811-Pos Board B5 CONFORMATIONAL DIVERGENCE BETWEEN Β-ARRESTIN1 AND Β-ARRESTIN2 REVEALED BY TEMPERATURE REPLICA-EXCHANGE MD SIMULATIONS. Van A. Ngo, Wesley B. Asher, Jonathan A. Javitch, Lei Shi 1812-Pos Board B6 ELUCIDATING OXYGEN DIFFUSION AND ENHANCED REACTIVITY IN ENGINEERED FLAVOENZYMES USING ALL-ATOM SIMULATIONS. Parth R. Bandivadekar , Surl-Hee Ahn 1813-Pos Board B7 IMPACT OF NAD+ BINDING WITH A SUBUNIT OF HUMAN MITOCHON DRIAL RNASE P ON INTER-SUBUNIT INTERACTION. Sage Malingen , Mat thew C. Childers, Michael Regnier, Thomas L. Daniel, Farid Moussavi Harami, Matthew A. Walker 1814-Pos Board B8 HOW SUBSTANCE P AND THE ANTAGONIST APREPITANT REGULATE THE NEUROKININ 1 RECEPTOR - A COMPUTATIONAL STUDY. Theres Friesa cher, Eva-Maria Plessl 1815-Pos Board B9 MODELING SECONDARY STRUCTURE DETACHMENT IN STEERED MOLEC ULAR DYNAMICS SIMULATION USING GAUSSIAN INTEGRALS. Alexandre M. Plastow 1816-Pos Board B10 INVESTIGATION OF ALLOSTERIC INHIBITION MECHANISM OF PTP1B USING MOLECULAR DYNAMICS SIMULATION. Koki Yano , Ikki Yasuda, Yoshinori Hirano, Kenji Yasuoka 1817-Pos Board B11 ATOMIC-SCALE SIMULATIONS TO UNCOVER THE MOLECULAR MECHA NISMS OF HIV CAPSID PROTEIN MATURATION. Caroline Cannistra , Alvin Yu 1818-Pos Board B12 MODELLING METHODS TO ACCURATELY PREDICT HUMAN AND MOUSE TMC-1 STRUCTURES. Dolores Columba Perez-Flores , Ryan L. Woltz, Adriana Hernández González, Igor V. Vorobyov, Vladimir Yarov-Yarovoy, Nipavan Chiamvimonvat, Ebenezer N. Yamoah

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