Workshop Details
Protein Electrostatics
07/11/2011 - 07/15/2011
Meeting Description:

Electrostatic forces govern many key biochemical processes, including all of energy transduction (e.g. catalysis, proton transport, electron transfer, ion homeostasis, etc). Despite 30 years of focused efforts to elucidate the structural basis of electrostatic effects in proteins, this remains a very challenging problem. It has become increasingly clear that polarization, structural relaxation, charge fluctuations, dielectric breakdown, water penetration, and coupling between ionizable sites, all contribute to the stabilization of charge inside proteins. A true multi-scale approach that considers processes ranging from quantum mechanical effects to conformational fluctuations in biological time scales will be needed to make progress in this field. Many novel computational methods have been developed recently that can improve our ability to treat electrostatic effects. However, each of these approaches considers a limited range of factors. Furthermore, developments have been hampered by the lack of experimental data that can provide clear benchmarks for validating the different approaches. The purpose of this workshop will be to bring together experimentalists, theorists and simulators with shared interests in electrostatic effects in water-soluble and membrane proteins. One aim of this workshop will be to identify the critical areas where experiments are needed to obtain physical insight to guide improvements to computational models and data to benchmark these models. Another aim will be to compare and contrast the strengths and weaknesses of different simulation frameworks used to calculate equilibrium constants for ion binding, pKa values, redox Ems, and the effects of pH and salt on conformational transitions. The ultimate goal is to lower the barriers for collaboration amongst and between theory, computation, and experiment.

Meeting Venue:

Telluride Intermediate School
725 West Colorado Telluride CO 81435

Protein Electrostatics Registered Meeting Participants:
Participant Organization
Alexov, Emil Clemson University
Baker, Nathan Pacific Northwest National Laboratory
Baptista, Antonio Intituto de Tecnologia Quimica e Biologica, Univer
Blachly, Patrick University of California, San Diego
Brooks, Bernard NHLBI/NIH
Brzezinski, Peter Stockholm University
Chakrabarty, Suman University of Southern California
Damjanovic, Ana NHLBI, NIH
Damjanovic, Ana [2nd Reservation] NHLBI, NIH
Garcia-Moreno, Bertrand Johns Hopkins University
Grosman, Claudio University of Illinois at Urbana-Champaign
Gunner, Marilyn City College of New York
LeMaster, David Wadsworth Center
McIntosh, Lawrence University British Columbia
Nielsen, Jens University College Dublin
Olsen, Seth The University of Queensland
Ragain, Christina The University of Texas at Austin
Sanchez-Ruiz, Jose Manuel University of Granada
Webb, Lauren The University of Texas at Austin
Word, Mike OpenEye Scientific Software
Yang, Wei FSU

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