Biophysical Society 67th Annual Meeting Program Guide

2046-Pos Board B451 EVALUATION OF THE CHARMM36M FORCE FIELD COMBINED WITH THE OPC WATER MODEL FOR PROTEIN SIMULATIONS. Nicolai Kozlowski , Gabor Nagy, Helmut Grubmuller 2047-Pos Board B452 DATA-DRIVEN GENOME COMPARTMENTALIZATION WITH NUCLEAR LANDMARKS. Zhuohan Lao 2048-Pos Board B453 MODELLING SOLUTION STRUCTURES OF CYCLIC PEPTIDES - HOW GOOD ARE WE? Daniel Crusius , Jason R. Schnell, Flaviu Cipcigan, Philip C. Biggin 2049-Pos Board B454 SHAMAN: A MIXED SOLVENT MOLECULAR DYNAMICS PROTOCOL TO IDENTIFY SMALL-MOLECULES BINDING SITES ON RNA STRUCTURAL EN SEMBLES. Francesco Paolo Panei , Paraskevi Gkeka, Massimiliano Bonomi 2050-Pos Board B455 QUANTITATIVE VIEWS OF PROTEIN DYNAMICS THROUGH THE COMPU TATIONAL MICROSCOPE. Ravindra Venkatramani , Mitradip Das, Sanjoy Paul 2051-Pos Board B456 LIPID BACKMAPPING AND ITS APPLICATION TO MEMBRANE BUILDER. Siyoung Kim 2052-Pos Board B457 TOWARDS ALL-ATOMS SAMPLING OF MEMBRANE CONFIGURATIONS USING NON-EQUILIBRIUMMOLECULAR DYNAMICS. Flo Szczepaniak , François Dehez, Benoit Roux 2053-Pos Board B458 MINIMIZING VARIANCE OF REACTION RATE ESTIMATION IN WEIGHTED ENSEMBLE SIMULATION USING SYNTHETIC MOLECULAR DYNAM ICS. Won Hee Ryu , John Russo, Mats S. Johnson, Jeffrey P. Thompson, Da vid N. LeBard, Gideon Simpson, David Aristoff, Robert J. Webber, Jeremy T. Copperman, Daniel M. Zuckerman 2054-Pos Board B459 PROTEIN FOLDING PATHWAY AND INTERMEDIATES ON THE DIMENSION ALITY REDUCED LANDSCAPE WITH UMAP AND NATIVE CONTACT LIKELI HOOD. Mao Oide , Yuji Sugita 2055-Pos Board B460 INSIGHTS FROM THE SAMPL8 PHYSICAL PROPERTIES BLIND PREDIC TION CHALLENGE. Aakankschit Nandkeolyar , Matthew N. Bahr, David L. Mobley 2056-Pos Board B461 PARTITIONING FREE ENERGIES AND INDUCED DIPOLE RESPONSE OF SMALL MOLECULES ACROSS A POPC MEMBRANE USING POLARIZABLE MOLECULAR DYNAMICS. Julia M. Montgomery , Justin A. Lemkul 2057-Pos Board B462 METADYNAMICS STUDY OF BENZYLTRIMETHYLAMMONIUM BINDING FREE ENERGY TO EMRE PROTEIN IN ALL ATOMMOLECULAR DYNAMICS SIMULATIONS. Jessica Bodosa , Jeffery B. Klauda 2058-Pos Board B463 MACHINE LEARNING GUIDED WEIGHTED ENSEMBLE FOR RARE EVENT SIMULATION IN BIOPHYSICS. Praveen Ranganath Prabhakar , Dhiman Ray, Ioan Andricioaei 2059-Pos Board B464 “A UNITED-ATOM REPRESENTATION FOR SPHINGOLIPIDS IN THE CHARMM FORCE FIELD”. Joshua Lucker , Jeffery B. Klauda 2060-Pos Board B465 MULTI-SCALE QM/QM/MMMOLECULAR DYNAMICS THROUGH QUAN TUM EMBEDDING. Chenghan Li

2061-Pos Board B466 CONSTANT PH MOLECULAR DYNAMICS SIMULATIONS OF MEMBRANE PROTEINS. Balarama Sridhar Dwadasi , Hristina R. Zhekova, Sergei Y. Noskov, Dennis R. Salahub, Peter D. Tieleman 2062-Pos Board B467 ELUCIDATION OF THE MECHANISM AND THE FREE ENERGY OF A MORITA BAYLIS-HILLMAN TYPE REACTION CATALYZED BY ENZYMES USING TRANSI TION PATH SAMPLING. Sree Ganesh Balasubramani , Steven D. Schwartz 2063-Pos Board B468 CHARMM-GUI QM/MM INTERFACER FOR THE HYBRID QM/MMMO LECULAR DYNAMICS SIMULATIONS. Donghyuk Suh , Kwangho Nam, Board B469 LOOS: A SUITE OF TOOLS FOR ANALYZING MOLECULAR DYNAMICS SIMU LATIONS. Alan Grossfield , Tod D. Romo 2065-Pos Board B470 ACCELERATION OF RESIDUE-LEVEL COARSE-GRAINED MOLECULAR DYNAMICS BY EFFICIENT PARALLELIZATION. Jaewoon Jung , Cheng Tan, Chigusa Kobayashi, Diego Ugarte, Yuji Sugita 2066-Pos Board B471 DEVELOPMENT OF CHARMM ADDITIVE POTENTIAL ENERGY PARAM ETERS FOR Α-METHYL AMINO ACIDS. Anthony J. Pane , Wenbo Yu, Asaminew H. Aytenfisu, Achombom (Jude) Tunyi, Richard M. Venable, Alexander D. MacKerell, Richard W. Pastor 2067-Pos Board B472 DEVELOPMENT AND APPLICATION OF COMPUTATIONAL METHODS FOR THE STUDY OF PROTEIN DYNAMICS WITH PM-HMGR AS A MODEL SYS TEM. Mikaela Farrugia , Himani Patel, Taylor Quinn, Brandon Haines, Paul Helquist, Per-Ola Norrby, Olaf Wiest Single-Molecule Spectroscopy (Boards B473 - B499) 2068-Pos Board B473 INTERFEROMETRIC PHOTON-CORRELATION TOOLS FOR SPECTRAL DIFFU SION MEASUREMENTS OF SINGLE MOLECULES. Hendrik Utzat 2069-Pos Board B474 A NOVEL FRET-BASED DNA NANOSENSOR TO QUANTIFY CLUSTERING FORCES OF MEMBRANE PROTEINS. Ranjit Gulvady 2070-Pos Board B475 THE ENERGETICS OF SILENT TRANSLOCATION THROUGH A BIOLOGI CAL NANOPORE. Joshua J. Meyer, Sophie Anderson, Rich Michael, Lisa Burden, Daniel L. Burden 2071-Pos Board B476 COMBINED ELECTRICAL AND FLUORESCENCE RECORDINGS OF SINGLE MOLECULES IN BILAYERS FORMED ON MECA-OPTO CHIPS. Sophia Pena , Kristin Joy Leong-Fern, Sarah Koeneman, Sophie C. Anderson, Richard J. Michael, Joshua J. Meyer, Lisa M. Burden, Daniel L. Burden 2072-Pos Board B477 TOOLS FOR COMBINED SINGLE MOLECULE FLOURESCENCE AND ELECTRICAL RECORDINGS THAT REVEAL SILENT NANOPORE TRANSLO CATIONS. Richard Michael , Sophie C. Anderson, Joshua J. Meyer, Lisa Burden, Daniel L. Burden 2073-Pos Board B478 INTEGRATION OF A SUPERCONDUCTING NANOWIRE DETECTOR INTO A CONFOCAL MICROSCOPE FOR TRPL-MAPPING: SENSITIVITY AND TIME RESOLUTION. Christian Oelsner , Volker Buschmann, Eugeny Ermilov, Felix Koberling, Rainer Erdmann Wonpil Im 2064-Pos

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