Modeling solvent environments
Subtitle: applications to simulations of biomolecules
By: edited by Michael Feig
Publisher: Wiley-VCH
Published: 2010
Place of publication: Weinheim
Language: eng
Number of pages: 316
ISBN-13: 9783527324217
Subjects: Theoretical Models; Biomolecules; Mathematical models; Molekulardesign; Solvents; Lösungsmitteleffekt
Description: "While much attention has been given to the development of realistic macromolecular models, this book focuses on latest advances in modeling the equally important solvent environment in an accurate and efficient manner. A comprehensive view of the current methods for modeling solvent environments is presented in contributions from the leading researchers in the field. Throughout, the emphasis is placed on the application of such models in simulation studies of biological processes, although the coverage is sufficiently broad to extend to other systems as well." "The book presents a comprehensive account of the many recently developed new methods and contrasts their different strengths. As such, this monograph treats a full range of topics, from statistical mechanics-based approaches to popular mean field formalisms, coarse-grained solvent models, more established explicit, fully atomic solvent models, and recent advances in applying ab initio methods for modeling solvent properties."--BOOK JACKET.
Notes: Includes bibliographical references and index.
Table of contents: title: Biomolecular solvation in theory and experiment; title: Model-free "solvent modeling" in chemistry and biochemistry based on the statistical mechanics of liquids; title: Developing force fields from the microscopic structure of solutions: the Kirkwood-Buff approach; title: Osmolyte influence on protein stability: perspectives of theory and experiment; title: Modeling aqueous solvent effects through local properties of water; title: Continuum electrostatics solvent modeling with the generalized Born model; title: Implicit solvent force-field optimization; title: Modeling protein solubility in implicit solvent; title: Fast analytical continuum treatments of solvation; title: On the development of state-specific coarse-grained potentials of water; title: Molecular dynamics simulations of biomolecules in a polarizable coarse-grained solvent; title: Modeling electrostatic polarization in biological solvents.