Many-Body Effects and Electrostatics in Biomolecules: 1st Edition (e-Book) book cover

Many-Body Effects and Electrostatics in Biomolecules

1st Edition

Edited by Qiang Cui, Markus Meuwly, Pengyu Ren

Pan Stanford

596 pages

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Hardback: 9789814613927
pub: 2016-03-14
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pub: 2016-03-30
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Description

As computational hardware continues to develop at a rapid pace, quantitative computations are playing an increasingly essential role in the study of biomolecular systems. One of the most important challenges that the field faces is to develop the next generation of computational models that strike the proper balance of computational efficiency and

Table of Contents

QM and QM/MM Methods. Polarizable continuum models for (bio)molecular electrostatics: Basic theory and recent developments for macromolecules and simulations. A modified divide-and-conquer linear-scaling quantum force field with multipolar charge densities. Explicit polarization theory. Effective fragment potential method. Quantum mechanical methods for quantifying and analyzing non-covalent interactions and for force-field development. Force field development with density-based energy decomposition analysis. Atomistic Models. Differential geometry-based solvation and electrolyte transport models for biomolecular modeling: a review. Explicit inclusion of induced polarization in atomistic force fields based on the classical Drude oscillator model. Multipolar force fields for atomistic simulations. Quantum mechanics based polarizable force field for proteins. Status of the Gaussian electrostatic model, a density-based polarizable force field. Water models: Looking forward by looking backward. Coarse-Grained Models. A physics-based coarse-grained model with electric multipoles. Coarse-grained membrane force field based on Gay-Berne potential and electric multipoles. Perspectives on the coarse-grained models of DNA. RNA coarse-grained model theory.

About the Editors

Qiang Cui is professor of chemistry at the University of Wisconsin-Madison, USA. He is interested in developing theoretical/computational methods for the analysis of biomolecular systems, especially concerning chemical reactions in enzymes, energy transduction in biomolecular machines, and, more recently, interaction between biomolecules, lipids, and inorganic materials.

Markus Meuwly is professor of physical and computational chemistry at the Department of Chemistry of the University of Basel and adjunct research professor at Brown University, USA. He is interested in developing computational/theoretical methods for quantitative atomistic simulations, specifically multipolar force fields and reactive processes in complex systems.

Subject Categories

BISAC Subject Codes/Headings:
SCI013050
SCIENCE / Chemistry / Physical & Theoretical
SCI055000
SCIENCE / Physics
SCI077000
SCIENCE / Solid State Physics