Workshop Details
Protein Electrostatics (Registration fee includes 1 lunch)
07/08/2013 - 07/12/2013
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.


If you are interested in attending a meeting, but have not received an invitation, please contact the workshop organizer about availability before registering. Most TSRC meetings are very small, typically only about 25 people.

Supporting Files:

Meeting Venue:

Telluride Intermediate School
725 West Colorado Telluride CO 81435

Protein Electrostatics (Registration fee includes 1 lunch) Registered Meeting Participants:
Participant Organization
Alexov, Emil Clemson University
Anandakrishnan, Ramu Virginia Tech
Baker, Nathan Pacific Northwest National Laboratory
Baptista, Antonio Instituto de Tecnologia Quimica e Biologica, UNL
Bardhan, Jaydeep Northeastern University
Blachly, Patrick University of California, San Diego
Brooks , Charles University of Michigan
Damjanovic, Ana Johns Hopkins University
Enciso, Marta Freie Universitaet Berlin
Garcia-Moreno, Bertrand Johns Hopkins University
Groenhof, Gerrit University of Jyvaskyla
Gunner, Marilyn CCNY
Isom, Daniel University of North Carolina
Li, Lin Clemson University
McIntosh, Lawrence Univ. British Columbia
Nielsen, Jens Erik Novozymes
Roitberg, Adrian University of Florida
Shokhen, Michael Department of Chemistry, Bar Ilan University
Webb, Lauren The University of Texas at Austin
Word, J. Michael OpenEye Scientific Software

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