Read e-book online Computational Approaches to Protein Dynamics: From Quantum PDF

By Monika Fuxreiter

ISBN-10: 1466561572

ISBN-13: 9781466561571

This groundbreaking paintings addresses an important paradigm shift in structural molecular biology, illustrating how protein dynamics performs a critical position in a variety of services, together with enzymatic catalysis, protein–protein interactions, and the association of complicated assemblies. The publication offers sleek computational thoughts for the characterization of proteins and their dynamic homes. The computational tools in particular tackle the dynamical elements of protein functionalities, with specified emphasis at the research of complicated assemblies and intrinsically disordered proteins.

Show description

Read Online or Download Computational Approaches to Protein Dynamics: From Quantum to Coarse-Grained Methods PDF

Similar physical & theoretical books

Read e-book online Structural Glasses and Supercooled Liquids: Theory, PDF

With contributions from 24 international specialists in various fields, and edited via world-recognized leaders in actual chemistry, chemical physics and biophysics, Structural Glasses and Supercooled drinks: thought, scan, and functions provides a latest, whole survey of glassy phenomena in lots of platforms in line with firmly verified features of the underlying molecular motions as deduced via first precept theoretical calculations, or with direct/single-molecule experimental options.

Theodore Provder, Mitchell A. Winnik, Marek W. Urban's Film Formation in Waterborne Coatings PDF

Content material: movie formation of acrylic copolymer latices : a version of degree II movie formation / S. T. Eckersley and A. Rudin -- Mechanisms of particle deformation in the course of latex movie formation / F. Dobler and Y. Holl -- Geometric concerns in latex movie formation / Edwin F. Meyer, III -- impact of polar substituents on the latex floor on polymer interdiffusion premiums in latex motion pictures / Mitchell A.

Get Computational Approaches to Protein Dynamics: From Quantum PDF

This groundbreaking paintings addresses a very important paradigm shift in structural molecular biology, illustrating how protein dynamics performs a relevant position in quite a few services, together with enzymatic catalysis, protein–protein interactions, and the association of complicated assemblies. The publication provides glossy computational innovations for the characterization of proteins and their dynamic homes.

Introduction to applied colloid and surface chemistry by Georgios M. Kontogeorgis, Soren Kiil PDF

Colloid and floor Chemistry is a topic of great value and implications either to our daily life and diverse commercial sectors, starting from coatings and fabrics to medication and biotechnology. How do detergents particularly fresh? (Why can’t we simply use water ? ) Why is milk “milky” Why can we use eggs so usually for making sauces ?

Extra info for Computational Approaches to Protein Dynamics: From Quantum to Coarse-Grained Methods

Example text

Local motions allow the selection of different side chain conformers (rotamers), which are optimal for binding or chemical conversion of the substrate. Low-frequency motions (20–200 cm–1) enable concerted action of domains and could be conserved across protein families. Enzymatic cataly­ sis, for example, is coupled to distinct motions of a protein, which are also ­sampled in a substrate-free form. , deformability). Organisms living in different temperatures have markedly different flexibilities.

Hybrid representation of the solvent by explicit and implicit models greatly increases the exchange probability [33]. Further improvements in REM could be obtained by subjecting only a small part of the system for exchange, for example in partial (RPEMDs) and local replica exchange methods (LREMDs) [34]. These two approaches have been successfully applied to large systems. Simplifying/modifying the potential energy surface. One of the main factors that limits the sampling is the height of saddle points.

There are various disadvantages of implicit models. One of the major bottlenecks is still the estimation of the nonpolar solvation (entropy-related) energy term, which could play a dominant role in target selection, for example in minor groove-binding deoxyribonucleic acid (DNA) proteins. 15 16 Dynamics Estimation of Free Energy Most simulations are validated by comparing observed quantities such as binding or rate constants to the corresponding computed free energies. Free energies are state functions, which—in principle—do not depend on the pathway, just the difference between the two states.

Download PDF sample

Computational Approaches to Protein Dynamics: From Quantum to Coarse-Grained Methods by Monika Fuxreiter


by John
4.0

Rated 4.37 of 5 – based on 36 votes