Workshop 2: Multiple Faces of Biomolecular Electrostatics

(October 12,2015 - October 16,2015 )


Emil Alexov
Computational Biophysics and Bioinformatics, Clemson University
Bo Li
Ray Luo
Guowei Wei
Department of Mathematics, Michigan State University

Electrostatic interactions are fundamental in nature and ubiquitous in all biomolecules, including proteins, nucleic acids, lipid bilayers, sugars, etc. Electrostatic interactions are inherently of long range, which leads to computational challenges. Since 65-90 percent of cellular mass is water under physiological condition, biomolecules live in a heterogeneous environment, where they interact with a wide range of aqueous ions, counterions, and other molecules. As a result, electrostatic interactions often manifest themselves in a vast variety of different forms, due to polarization, hyperpolarization, vibrational and rotational averages, screening effect, etc, to mention just a few. The importance of electrostatics in biomolecular systems cannot be overemphasized because they underpin the molecular mechanism for almost all important biological processes, including signal transduction, DNA recognition, transcription, post-translational modification, translation, protein folding and protein ligand binding. In general, electrostatics is often the fundamental mechanism for macromolecular structure, function, dynamics and transport. Modeling and understanding the role of electrostatics in biomolecular systems are challenging tasks, since these systems are very complicated, made of macromolecules composed of hundreds of thousands or millions of atoms, and at the same time, surrounded by millions of water molecules, which in turn constantly change their positions and orientations. The number of degrees of freedom in explicit modeling of biomolecular systems is so large that it is frequently computationally prohibited for large systems or cases involving extremely large dimensions. Implicit models and multiscale approaches offer an alternative approach that dramatically reduces the computational cost, while being accurate enough to predict experimentally measurable quantities. Despite enormous efforts in the past two decades, important challenges remain in electrostatic modeling and computation. These include the definition of solvent-solute interfaces, nonlocal dielectric effects, finite size effects, nonlinear solvent response to solute perturbation, the representation of solvent microstructures, the solution of the corresponding nonlinear partial differential equations (PDEs) for irregularly shaped molecular boundaries, the treatment of solvent polarization and multi-valent ions, the formulation and solution of nonlinear integral equations (IEs), liquid density functional theory, and variational multiscale modeling of the dynamics and transport of biomolecular systems. The advantages and limitations of various methodologies are to be explored. Successful approaches to these challenges require combined efforts of physicists, mathematicians, computer scientists and biologists. This workshop will enable interactions between scientists from a diverse set of relevant disciplines. In particular, it will be of interest to mathematicians working in the areas of multiscale modeling, differential geometry of surfaces, PDE analysis, numerical PDE, and fast algorithm, to name a few. It will significantly strengthen the leading role that the US researchers can play in mathematical molecular biosciences by pursuing cutting-edge research and collaboratively training a new generation of mathematicians in this emerging interdisciplinary field.

Monday, October 12, 2015
Time Session
Tuesday, October 13, 2015
Time Session
Wednesday, October 14, 2015
Time Session
Thursday, October 15, 2015
Time Session
Friday, October 16, 2015
Time Session
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