Titlebook: Bridging the Time Scales; Molecular Simulation Peter Nielaba,Michel Mareschal,Giovanni Ciccotti Book 2002 Springer-Verlag Berlin Heidelberg

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Mangle

Wolfgang Kappeller,Regina Mittenhuber Here we briefly review the basic principles of transition path sampling, illustrate its application using autoionization in liquid water, and emphasize the capabilities and limitations of the methodology.

Trigger-Point

https://doi.org/10.1007/3-540-45837-9Monte Carlo Simulations; complex fluids; computational materials science; mechanics; molecular dynamics;

Comedienne

978-3-642-07929-0Springer-Verlag Berlin Heidelberg 2002

大喘气

Sidechain Dynamics and Protein Folding find that rates of sidechain relaxation exhibit a distribution over the protein structure, with the fastest relaxing sidechains being involved in kinetically important positions. Traversal of the major folding transition state corresponds to the freezing of a small number of residues, while the res

fiscal

A Coarse Grain Model for Lipid Monolayer and Bilayer Studies to real-time macroscopic phenomena. Simulation methods in which each atom is explicitly represented are well established but have difficulty addressing many cooperative effects of experimental and theoretical interest. There is simply too large a gap between the time and spatial scales that govern

刺耳

Variable-Connectivity Monte Carlo Algorithms for the Atomistic Simulation of Long-Chain Polymer Syst Monte Carlo schemes employing moves which modify the connectivity of atoms along the chains. In this chapter, the geometric “bridging” construction underlying these moves is explained and the statistical mechanical underpinnings of Monte Carlo algorithms employing these moves to sample various, app

arrogant

任命

Multiscale Computer Simulations for Polymeric Materials in Bulk and Near Surfacesorder to faithfully simulate specific materials and eventually predict material properties. In the present contribution this is explained in some detail for different coarse grained bead spring models and different micro-meso mapping schemes for bulk properties. In the case of polycarbonate near sur

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