Program Book

3071-P os B oard #B763 IDENTIFYING LOCAL REGIONS OF ORDER AND DISORDER IN FG-NUCLEOPORINS AND PARTIALLY DISORDERED PROTEINS USING MOLECULAR DYNAMICS SIMULATIONS. Timothy G. Connolly , David Ando, Robert L. Wang, Ajay Gopinathan, Shawn D. Newsam, Michael E. Colvin 3072-P os B oard #B764 HOW STRUCTURAL FLUCTUATIONS OF THE ATP POCKET INFLUENCE THE CATALYTIC CYCLE OF FAK. Florian Herzog , Vogel Viola 3073-P os B oard #B765 MOLECULAR DYNAMICS SIMULATIONS OF LASER-INDUCED AND PH-INDUCED UNFOLDING IN β -LACTOGLOBULIN AT IN SILICO DYNAMICS OF CARBON MONOXIDE IN THE ACTIVE SITE POCKET OF NITROGENASE. Leland B. Gee , Igor Leontyev, Stephen P. Cramer 3075-P os B oard #B767 STUDYING THE EFFECTS OF METHIONINE OXIDATION ON HUMAN FIBRIN WITH MULTISCALE SIMULATIONS. Patrick R. Burney , Jim Pfaendtner 3076-P os B oard #B768 DATABASE GUIDED EXPLORATION TO DETERMINE NATIVE LIGANDS FOR ORPHANED ODORANT RECEPTORS. Sarana Nutanong, Kyle Wong, Yanif Ahmad, Jen Pluznick, Blythe Shepard, Thomas B. Woolf 3077-P os B oard #B769 PROBING DIFFUSIVE AND ENERGETIC ASPECTS OF RIBOSOME FUNCTION. Jeff K. Noel, Vitor B.P. Leite, Jorge Chahine, Paul C.Whitford 3078-P os B oard #B770 PROTEIN-LIGAND BINDING SIMULATIONWITHTHE MARTINI COARSE-GRAINED FORCE FIELD. Tatsuki Negami , Kentaro Shimizu, Tohru Terada 3079-P os B oard #B771 LOCAL DYNAMICS OF FRET DYES IN AN INTRINSICALLY DISORDERED PROTEIN STUDIED BY MD SIMULATIONS. Reinhard Klement , Helmut Grubmueller 3080-P os B oard #B772 COMPARISON OF SIDE-CHAIN MOTION OF CALBINDIN D-9K IN ITS FOUR CALCIUM BINDING STATES BY MOLECULAR DYNAMICS SIMULATION. Mahendra B. Thapa , Mark Rance 3081-P os B oard #B773 AN ALLOSTERIC SIGNALING PATHWAY OF HUMAN 3-PHOSPHOGLYCERATE KINASE. Zoltan Palmai, Christian Seifert, Frauke Gräter, Erika Balog 3082-P os B oard #B774 ENHANCED SAMPLING OF THE CATALYTIC DOMAIN OF THE ADENYL CYCLASE CYAA FROM BORDETELLA PERTUSSIS. Isidro Cortes Ciriano , Guillaume Bouvier, Michael Nilges, Luca Maragliano, Therese E Malliavin 3083-P os B oard #B775 SYNTHESIS AND MODELING OF NOVEL α -AMINOALKYLPHOSPHONATE ESTER DERIVATIVES AS PO- TENT INHIBITORS OF PROSTATE-SPECIFIC ANTIGEN; A COMPARISON STUDY. Arben Kojtari , Haifeng Ji DIFFERENT HYDRATION LEVELS. James E. Parker , Aaron F. Hoffman, Robert J. Thomas, Lorenzo Brancaleon 3074-P os B oard #B766

3084-P os B oard #B776 MOLECULAR DYNAMICS STUDIES: THE EFFECT OF PHOSPHORYLATION IN SACCHARIDE TRANSPORTER SYSTEM. Jumin Lee , Wonpil Im 3085-P os B oard #B777 COMPARISON OF METRICS OF INTER-STRUCTURE DISTANCE WHEN APPLIED TO MOLECULAR DYNAMICS SIMULATIONS OF INTRINSICALLY DISORDERED PROTEINS. Robert L. Wang , Timothy G. Connolly, Joshua L. Phillips, Amanda V. Miguel, Ajay Gopinathan, Shawn D. Newsam, Michael E. Colvin 3086-P os B oard #B778 MOLECULAR DYNAMICS-BASED PREDICTIONS OF THE STRUCTURAL AND FUNCTIONAL DIFFERENCES BETWEEN THE CARDIAC AND NOVEL SLOW-SKELETAL ISOFORMS OF ZEBRAFISH TROPONIN C. Charles M. Stevens , Christine E. Genge, Cindy Li, Glen F. Tibbits 3087-P os B oard #B779 HIGH PRESSURE EFFECT ON A HELICAL PEPTIDE STUDIED BY SIMULATED TEMPERING MOLECULAR DYNAMICS SIMULATIONS. Yoshiharu Mori , Hisashi Okumura 3088-P os B oard #B780 CONSTANT DOMAIN OF FAB FRAGMENT AFFECTS ANTI- GEN BINDING OF ANTIBODIES: MOLECULAR DYNAMICS STUDY. Keiko Shinoda , Hideaki Fujitani 3089-P os B oard #B781 A SMALL CHEMICAL MIMICKING ACTIN BINDING TO MYO- SIN AND PUTATIVE STRUCTURAL CHANGES OF MYOSIN MOLECULE UPON LIGAND BINDING. Takayuki Miyanishi , IO Omotuyi, Taku Yamaguchi 3090-P os B oard #B782 FREE ENERGY SIMULATIONS FOR THE CONFORMATIONAL CHANGE OF THE αβ SUBUNITS IN F 1 -ATPASE AFTER THE ATP HYDROLYSIS. Yuko Ito , Mitsunori Ikeguchi 3091-P os B oard #B783 MOLECULAR DYNAMICS STUDY OF CONSERVED WATER MOLECULES IN PRPC AND PATHOLOGICAL POINT MUTATION T188R. Katsufumi Tomobe , Eiji Yamamoto, Takuma Akimoto, Masato Yasui, Kenji Yasuoka 3092-P os B oard #B784 CHARACTERISATION OF THE PRION PROTEIN OLIGOM- ERISATION BY MD SIMULATIONS AND SMALL ANGLE X-RAY SCATTERING. Nesrine Chakroun , Stéphanie Prigent, Human Rezaei, Marc Malfois, Cécile A. Dreiss 3093-P os B oard #B785 ACCELERATE LATERAL EQUILIBRATION IN MIXED LIPID BILAYERS USING REPLICA EXCHANGE WITH SOLUTE TEMPERING. Kun Huang , Angel E. Garcia  CD and Vibrational Spectroscopy (Boards #B786–#B794) 3094-P os B oard #B786 ION-PROTEIN INTERACTION IN CHANNEL AND PUMP PROTEINS STUDIED BY FTIR SPECTROSCOPY. Yuji Furutani 3095-P os B oard #B787 MEASURING PROTEIN DYNAMICS AND MECHANISM USING INFRARED SPECTROSCOPY. Curtis W. Meuse

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Biophysical Society 58 th Annual Meeting, San Francisco, California