Coarse-grained representation of [beta]-helical protein building blocks

Article Abstract:

A general strategy is described for developing coarse-grained models of [beta]-helical proteins fragments. The atomistic and coarse-grained energies calculated for a large number of independent configurations of the [beta]-helical building blocks are compared for testing the reliability of the proposed model.

Protein binding, Helicases

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Generation-relaxation algorithms to construct representative atomistic models of amorphous polymer: Influence of the relaxation method

Article Abstract:

Two alternative methods to relax the atomistic models of amorphous polymers generated by structure simulation, a procedure developed that combines a generation algorithm and a minimization algorithm to localize independent energy minima are presented.

Usage, Amorphous substances, Amorphous materials, Monte Carlo method, Monte Carlo methods, Atomic properties, Relaxation methods (Mathematics)

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Coarse-graining the self-assembly of [beta]-helical protein building blocks

Article Abstract:

The impact and the importance of coarse-graining of the nanostructures formed from self-assembled [beta]-helical protein building blocks are discussed.

Drugs, Cellular Protein, In-Vitro Diagnostic Substance Manufacturing, Cellular proteins, Molecular dynamics, Mechanical properties, Structure, Van der Waals forces

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