BPS2025 Full Program

1495-Pos Board B502 MOLECULAR SIMULATION OF CYANINE-LABELED DNA DYNAMICS TOWARDS ENABLING RATIONAL FRET DESIGN FOR SINGLE-MOLECULE IMMUNOASSAYS. Aria E. Coraor , Kavya Vaidya, Jiachong Chu, Ayesha Ejaz, Allison Squires 1496-Pos Board B503 MOLECULAR SIMULATION WITH 3D-RISM: USING HYBRID MONTE CARLO FOR EFFICIENT SAMPLING. Noah C. Pishaki , Tyler Luchko, David A. Case 1497-Pos Board B504 COMPUTATIONAL AND EXPERIMENTAL STUDY OF TURN-ON LUMINES CENCE AND SINGLET OXYGEN GENERATION OF AMYLOID-BETA TARGET ING OLIGOMERIC P-PHENYLENE ETHYNYLENES. Benjamin Fetrow , Eva Y. Chi, William P. Bricker 1498-Pos Board B505 INTEGRATING MOLECULAR DYNAMICS WITH SOLUTION-PHASE EXPERI MENTS: AN HDX-DIRECTED ADAPTIVE SAMPLING APPROACH FOR BIOMOLECULES. Ally K. Smith , Daniel J. Deredge 1499-Pos Board B506 MOLECULAR MODELING AND SIMULATION OF COMPLEX MYCOBACTE RIAL INNER MEMBRANES. Hwayoung Lee , Matthieu G. Chavent, Wonpil Im 1500-Pos Board B507 CONFORMATIONAL TRANSITION OF PRESTIN, THE ELECTRO-MECHAN ICAL TRANSDUCER IN OUTER HAIR CELLS OF THE INNER EAR. Chenou Zhang , Richard Mariadasse, Oliver Beckstein, Joseph Santos-Sacchi, Dhasakumar S. Navaratnam 1501-Pos Board B508 SPHERICAL GRIDS AND LEGENDRE QUADRATURE: AN IMPROVED ALGO RITHM FOR THE SPHERICAL GRIDS AND TREECODE METHOD FOR LONG RANGE ELECTROSTATIC INTERACTIONS. James E. Gonzales , Wonmuk Hwang, Bernard R. Brooks 1502-Pos Board B509 CLUSTER ANALYSIS AS AN INTERMEDIATE STEP IN PMF CALCULATIONS WITH UMBRELLA SAMPLING. Tatiana D. Cabrera , Marco V. Bayas 1503-Pos Board B510 ENHANCING THE AMBER FF19SB-BSC1-OPC FORCE FIELD FOR IM PROVED MOLECULAR DYNAMICS SIMULATIONS OF PROTEINS, NUCLEIC ACIDS, AND THEIR COMPLEXES. Jaemin Yoo , Jejoong Yoo 1504-Pos Board B511 ENHANCING MOLECULAR VISUALIZATION, DYNAMICS, AND STRUC TURAL ANALYSIS TOOLS FOR BIOMOLECULAR STUDIES. Diego E. Barreto Gomes , Shao-Chian Chen, John E. Stone, Emad Tajkhorshid, Rafael C. Bernardi 1505-Pos Board B512 SCALING THE MUCOSAL HYDROGEL: A TRACTABLE ATOMISTIC MODEL TO STUDY MUC2 STRUCTURE-DYNAMICS. Simran Pandey , Rebecca Car rier, Francisco Hung, Srirupa Chakraborty 1506-Pos Board B513 MODELING FULLY LIPIDATED LOW DENSITY LIPOPROTEIN. Keith Cassidy , Zachary T. Berndsen, Robin A. Corey 1507-Pos Board B514 Travel Award Winner EXPLORING THE LOX-PAFAH1B2 INTERACTION USING GRAMM DOCKING SOFTWARE AND MDS. Mason D. Summers , Garry E. Smith, Ori Naveh, Chandler R. Keller, Weimin Li, Alla S. Kostyukova

1508-Pos Board B515 EVOLVING GLYCAN SHIELD ALTERS THE STRUCTURAL DYNAMICS OF INFLUENZA HEMAGGLUTININ. Alexander P. Zambrowski , Natesan Mani, Zachary T. Berndsen, Srirupa Chakraborty 1509-Pos Board B516 OPTIMIZING LIPOSOMAL DRUG DELIVERY SYSTEMS THROUGH CHO LESTEROL DYNAMICS: INSIGHTS FROM COARSE-GRAINED SIMULA TIONS. Ehsan Khodadadi , Ehsaneh Khodadadi, Mortaza Derakhshani Molayousefi, Mahmoud Moradi 1510-Pos Board B517 COMPUTATIONAL TARGETING OF KEY ACE2 REGIONS BY RHYNCHOPHO RUS PALMARUM FATTY ACIDS: MOLECULAR DYNAMICS INSIGHTS FOR SARS-COV-2 INHIBITION. Tanisque Verma, Santiago Ballaz, Daniel Lituma-González, Shruti Balamurugen, Saravana Prakash Thirumuruganandham 1511-Pos Board B518 MEASURING LIPID BINDING AFFINITIES IN UNBIASED COARSE-GRAINED MOLECULAR DYNAMICS SIMULATIONS USING THE DENSITY-THRESHOLD AFFINITY. Jesse Sandberg , Ezry Santiago-McRae, Jahmal J. Ennis, Grace H. Brannigan 1512-Pos Board B519 GENERAL ELASTICITY THEORY FOR VIRUS ASSEMBLY. Yankang Liu , Siyu Li, Alex Travesset, Roya Zandi 1513-Pos Board B520 EFFECTS OF BOUNDARY CONDITIONS ON LINKER DNA STRUCTURE AND DYNAMICS DURING IMPLICIT SOLVENT SIMULATIONS: A CASE FOR SITU ATIONAL AWARENESS? William M. Humphreys, William M. Sandel, Tom Board B521 AN INTEGRATED SMFRET-MD APPROACH TO STUDY THE CONFORMA TIONAL DYNAMICS OF THE HIV-1 ENV GLYCOPROTEIN BY UTILIZING IMPLICIT DYE SAMPLING TECHNIQUE. Stephanie M. Sauve , Maolin Lu, Mahmoud Moradi 1515-Pos Board B522 AIGLETOOLS FOR DYNAMICALLY CONSISTENT COARSE-GRAIN ING. Pinchen Xie 1516-Pos Board B523 ELUCIDATING LASR CONFORMATIONAL DYNAMICS: MOLECULAR INSIGHTS INTO QUORUM SENSING INHIBITION IN PSEDOMONAS AERU GINOSA. Asal Behzadnezhad , Mortaza Derakhshani-Molayousefi, Shadi Badiee, Mahmoud Moradi 1517-Pos Board B524 REPANDUSINIC ACID AND DIVERSE PHYLLANTHUS NIRURI PHYTO COMPOUNDS AS POTENT STABILIZERS OF HUMAN SERUM ALBUMIN: INSIGHTS FROM A MOLECULAR DYNAMICS STUDY WITH IMPLICATIONS FOR LIVER DISEASE TREATMENT. Daniel Lituma-González, Tanisque Verma, Diksha Dinesh Kumar, Saravana Prakash Thirumuruganandham, Shan Lakshmanan 1518-Pos Board B525 AUTOMATED, EFFICIENT AND RIGOROUS ABSOLUTE BINDING FREE ENERGY CALCULATIONS. Steven Ayoub , Tyler Luchko, Michael Barton, David A. Case 1519-Pos Board B526 LASSO CYCLASE FUNCTIONS AS A CHAPERONE MEDIATING PEPTIDE FOLDING AND BINDING. Song Yin , Susanna E. Barrett, Douglas A. Mitch ell, Diwakar Shukla 1520-Pos Board B527 EVALUATING BINDING POSE STABILITY IN LARP1-FRAGMENT COMPLEX ES USING MOLECULAR DYNAMIC SIMULATIONS. Joshua Mercado C. Bishop 1514-Pos

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