BPS2024 Full Program & Abstracts

2344 -Pos Board B493 DEVELOPMENT OF SAMPLE PREPARATION METHODS FOR TIME RESOLVED CRYOGENIC ELECTRON TOMOGRAPHY AND MICRO CRYSTAL ELECTRON DIFFRACTION. Cali Antolini 2345-Pos Board B494 TRI-COINCIDENT IFLM-CRYOFIB-SEM PLATFORM FOR SUB-DIFFRACTION LIMITED TARGETED MILLING. Jue Wang 2346-Pos Board B495 VISUALIZING SPATIAL AND TEMPORAL RESPONSES OF PLANT CELLS TO THE ENVIRONMENT. Magda Zaoralová , Christopher A. Azaldegui, Anthony V. Sica, Yue Rui, Lydia-Marie Joubert, Jose Dinneny, Peter D. Board B496 THE RESOLVING CAPABILITIES OF A NOVEL CRYO-CORRELATIVE ELEC TRON TOMOGRAPHY PIPELINE FOR IN SITU STUDY OF THE PLASMA MEMBRANE PROTEOME. Dennis J. Michalak , Willy W. Sun, Kem A. Sochacki, Prasanthi Kunamaneni, Jenny E. Hinshaw, Justin W. Taraska 2348 -Pos Board B497 TRAINED IMAGE ANALYSIS TECHNIQUES FOR CHARACTERIZING CELL PHENOTYPE IN ELECTRON MICROSCOPY IMAGES OF MOUSE THROM BI. Joshua Kim , Jed Yang, Omar Faruque, Jeffrey A. Kamykowski, Irina D. Pokrovskaya, Brian Storrie, Richard D. Leapman, Maria A. Aronova 2349 -Pos Board B498 CRYO-SOFT X-RAY TOMOGRAPHY IN THE LABORATORY. Kenneth Fahy , Sergey Kapishnikov, Paul Sheridan, William Fyans, Fergal O’Reilly, Tony Board B499 A GENERALIZED NANOGOLD TAGGING SYSTEM FOR THE IDENTIFICA TION OF MACROMOLECULES IN IN SITU TOMOGRAMS. Lindsey N. Young , Alice Sherrard, Joshua Hutchings, Elizabeth Villa Molecular Dynamics II (Boards B500 - B525) 2351-Pos Board B500 DEVELOPMENT AND BENCHMARKING OF A SELF-CONSISTENT FORCE FIELD FOR PROTEINS AND SMALL MOLECULES FROM OPEN FORCE FIELD. Chapin E. Cavender , Pavan K. Behara, David L. Dotson, Anika J. Friedman, Trevor Gokey, Joshua T. Horton, Ivan Pulido, Matthew W. Thompson, Jeffrey Wagner, Lily Wang, John D. Chodera, Daniel J. Cole, David L. Mobley, Michael R. Shirts, Michael K. Gilson 2352-Pos Board B501 AMBERFF AT SCALE: MULTIMILLION-ATOM SIMULATIONS WITH AMBER FORCE FIELDS IN NAMD. Santiago Antolinez , Peter E. Jones, James C. Phillips, Jodi A. Hadden-Perilla 2353-Pos Board B502 IMPROVING CHARGE-CHARGE INTERACTIONS IN ALL-ATOM EXPLICIT SOLVENT SIMULATIONS. Miloš T. Ivanovic , Valentin von Roten, Andrea Holla, Benjamin Schuler, Robert B. Best 2354-Pos Board B503 IMPROVED FREE ENERGY CALCULATIONS USING MULTI TOPOLOGY ENSEMBLE OF EXPANDED ENSEMBLE. Anika J. Friedman , Wei Tse Hsu, Michael R. Shirts 2355-Pos Board B504 MULTI-GPU-POWERED UNRES PACKAGE FOR PHYSICS-BASED COARSE GRAINED SIMULATIONS OF STRUCTURE, DYNAMICS, AND THERMO DYNAMICS OF PROTEIN SYSTEMS AT BIOLOGICAL SIZE- AND TIMES CALES. Cezary R. Czaplewski, Pawel Czarnul, Henryk Krawczyk, Agnieszka G. Lipska, Emilia A. Lubecka, Krzysztof M. Ocetkiewicz, Jerzy Proficz, Adam K. Sieradzan, Rafal Slusarz, Jozef A. Liwo Dahlberg 2347-Pos McEnroe 2350-Pos

2356-Pos Travel Award Winner MDSUBSAMPLER: A PYTHON LIBRARY FOR A POSTERIORI SAMPLING OF IMPORTANT PROTEIN CONFORMATIONS, AUTOMATED WORKFLOWS FOR MUTATION ENGINEERING AND DATA PROCESSING FOR MACHINE LEARNING PREDICTION. Namir Oues , Sarath C. Dantu, Riktaben J. Patel, Alessandro Pandini 2357-Pos Board B506 DATA-DRIVEN VARIANCE REDUCTION IN WEIGHTED ENSEMBLE SIMULA TIONS. Won Hee Ryu , John D. Russo, Mats S. Johnson, Jeffrey P. Thomp son, David N. LeBard, Gideon Simpson, David Aristoff, Robert J. Webber, Jeremy T. Copperman, Daniel M. Zuckerman 2358-Pos Board B507 Travel Award Winner TESTING CHARGE-SCALING PROTOCOLS FOR MORE REALISTIC DESCRIP TION OF SALT BRIDGES IN MOLECULAR DYNAMICS SIMULATIONS OF IN SULIN ANALOGUE. Ngoc Lan Le Nguyen , Pavel Jungwirth, Martin Lepšík 2359-Pos Board B508 CHARMM-GUI CONSTANT-PH SIMULATOR FOR THE CONSTANT-PH MO LECULAR DYNAMICS SIMULATIONS. Donghyuk Suh , Han Zhang, Wonpil Im 2360-Pos Board B509 COMPARING ENHANCED SAMPLING STRATEGIES TO STUDY REVERSIBLE FOLDING OF THE UUCG RNA TETRALOOP WITH THE DRUDE POLARIZ ABLE FORCE FIELD. Sam Farrokhpoor , Haley Michel, Marcelo D. Polêto, Justin A. Lemkul 2361-Pos Board B510 FEP-SUITE: A SIMULATION PIPELINE FOR THE FREE-ENERGY CALCULA TION OF BIOMOLECULES. Shun Sakuraba 2362-Pos Board B511 ATOM PROBE TOMOGRAPHY: COMPUTATIONAL CHALLENGES AND PERSPECTIVES. Gianluca Lattanzi , Simone Taioli, Giovanni Novi Inverardi, Francesco Carnovale 2363-Pos Board B512 UPDATE OF THE CHARMM36 FORCE FIELD FOR ANIONIC LIPIDS. An thony J. Pane , Yiling Nan, Richard M. Venable, Alexander D. MacKerell Jr., Sergei Sukharev, Richard W. Pastor, Jeffery B. Klauda 2364-Pos Board B513 NEIGHBOR LIST ARTIFACTS IN MOLECULAR DYNAMICS SIMULA TIONS. Hyuntae Kim , Balázs Fábián, Gerhard Hummer 2365-Pos Board B514 BINDING FREE-ENERGY CALCULATION TOOLS: TOWARDS MATU RITY? Louis Lagardère, Ezry Santiago-McRae, Hubert Santuz, Giacomo Fiorin, Jean-Philip Piquemal, Grace H. Brannigan, Jérôme Hénin 2366-Pos Board B515 LOOS: A LIBRARY AND SUITE OF TOOLS FOR ANALYZING MOLECULAR DYNAMICS SIMULATIONS. Tod D. Romo, Louis G. Smith, Alan Grossfield 2367-Pos Board B516 ACCURATELY PREDICTING PROTEIN PKA VALUES NON-EQUILIBRIUM ALCHEMY. Carter J. Wilson , Mikko Karttunen, Bert L. de Groot, Vytautas Gapsys 2368-Pos Board B517 MODELING THE AQUEOUS IONIC ENVIRONMENT OF BIOMOLECULES WITH THE 3D-REFERENCE INTERACTION SITE MODEL OF MOLECULAR SOLVATION. Tyler Luchko 2369-Pos Board B518 A MARTINI GOLD NANOPARTICLE MODEL SUITABLE FOR INVESTIGAT ING AGGREGATION IN HYDROPHOBIC ENVIRONMENTS. Jahmal J. Ennis , Jesse Sandberg, Ezry Iago-McRae, Grace H. Brannigan, Julianne Griepenburg Board B505

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