C(α) torsion angles as a flexible criterion to extract secrets from a molecular dynamics simulation.

Abstract

Given the increasing complexity of simulated molecular systems, and the fact that simulation times have now reached milliseconds to seconds, immense amounts of data (in the gigabyte to terabyte range) are produced in current molecular dynamics simulations. Manual analysis of these data is a very time-consuming task, and important events that lead from one… (More)
DOI: 10.1007/s00894-014-2196-6

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Cite this paper

@article{Raj2014CTA, title={C(α) torsion angles as a flexible criterion to extract secrets from a molecular dynamics simulation.}, author={Fredrick Robin Devadoss Victor Paul Raj and Thomas E. Exner}, journal={Journal of molecular modeling}, year={2014}, volume={20 4}, pages={2196} }