Workshop Details
Protein Electrostatics
07/06/2015 - 07/10/2015
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 Elementary School
447 West Columbia Ave Telluride CO 81435

Protein Electrostatics Registered Meeting Participants:
Participant Organization
Alexov, Emil Clemson University
Baptista, Antonio Instituto de Tecnologia Quimica e Biologica
Barber, Diane UCSF
Cui, Qiang UW-Madison
Gunner, Marilyn City College of New York
Koeppe, Roger University of Arkansas
Kucherenko, Nataly Tel Aviv University
Kurnikova, Maria Carnegie Mellon UNiversity
Laue, Tom University of New Hampshire
Lee, Juyong NIH/NHLBI
Lincoff, James UC Berkeley, Dept. of Chemical Engineering
Lund, Mikael Lund University
Mobley, David University of California, Irvine
Tsfadia, Yossi Tel Aviv University
Webb, Lauren The University of Texas at Austin
Word, Mike OpenEye Scientific

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