Titlebook: Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2; Mauro Ferrario,Giovanni Ciccotti,Kurt Binder Book

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Microscopic Elasticity of Complex Systems,nts) rank tensor guarantees that the notations are in general rather heavy, and that the underlying physics is not easily captured.. The elastic stress-strain behavior is, however, a very basic property of all solid materials, and one that is rather easy to obtain experimentally.

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Polymer Dynamics: Long Time Simulations and Topological Constraints,ugh each other poses special difficulties for analytic theories, while on the other hand many experiments are dominated by this fact. The contribution discusses some basic concepts and conditions and ways to study such problems by computer simulations.

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Drug-Target Binding Investigated by Quantum Mechanical/Molecular Mechanical (QM/MM) Methods,um mechanical simulations. Here, after briefly reviewing few basic concepts of thermodynamics and kinetics of drug-target binding, we summarize principles and applications of Car-Parrinello quantum mechanics/molecular mechanics (QM/MM) simulations. From this discussion, this approach emerges as a co

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Equilibration and Coarse-Graining Methods for Polymers,The broad spectra of length and time scales governing the physical properties of polymers call for hierarchical modelling methods, based on systematic coarse-graining of the molecular representation. This chapter examines some particularly promising elements of such a modelling hierarchy for predicting polymer properties.

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Introduction: The Confucian Challenge,slowing down of the dynamics of these system, notably the theory of Adam and Gibbs and the mode-coupling theory of the glass transition, we present some results of computer simulations that have been done to check the validity of these theories.