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Translational and rotational diffusion of proteins.

Abstract：

:We have investigated the translational and rotational diffusion of two proteins, bovine pancreatic trypsin inhibitor and hen egg white lysozyme, using molecular dynamics simulations in explicit solvent. The translational diffusion constants obtained from the simulations compare favourably with results from experiments. However, rotational diffusion constants indicate increased rotational diffusion compared to experiments. Further analysis, using simple hydration models, suggests that the observed rotational diffusion can be explained without invoking a fixed shell of hydration water associated with the protein. Within the assumptions of the hydration models, the results suggest that the strength of protein-water interactions in the current force field may be slightly underestimated.

journal_name

J Mol Biol

journal_title

Journal of molecular biology

authors

Smith PE,van Gunsteren WF

doi

10.1006/jmbi.1994.1172

subject

Has Abstract

pub_date

1994-02-18 00:00:00

pages

629-36

issue

2

eissn

0022-2836

issn

1089-8638

pii

S0022-2836(84)71172-7

journal_volume

236

pub_type

杂志文章

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