DOI: 10.1073/pnas.79.13.4035. Dynamical theory of activated processes in globular proteins.

Dynamical theory of activated processes in globular proteins.

10.1073/pnas.79.13.4035

Crossref journal-article

Proceedings of the National Academy of Sciences

Proceedings of the National Academy of Sciences (341)

Abstract

A method is described for calculating the reaction rate in globular proteins of activated processes such as ligand binding or enzymatic catalysis. The method is based on the determination of the probability that the system is in the transition state and of the magnitude of the reactive flux for transition-state systems. An "umbrella sampling" simulation procedure is outlined for evaluating the transition-state probability. The reactive flux is obtained from an approach described previously for calculating the dynamics of transition-state trajectories. An application to the rotational isomerization of an aromatic ring in the bovine pancreatic trypsin inhibitor is presented. The results demonstrate the feasibility of calculating rate constants for reactions in proteins and point to the importance of solvent effects for reactions that occur near the protein surface.

Authors 5

S H Northrup (first)
M R Pear (additional)
C Y Lee (additional)
J A McCammon (additional)
M Karplus (additional)

References 0 Referenced 158

None

Dates

Type	When
Created	19 years, 3 months ago (May 31, 2006, 4:51 a.m.)
Deposited	3 years, 4 months ago (April 13, 2022, 11:27 a.m.)
Indexed	1 month, 3 weeks ago (July 7, 2025, 7:25 a.m.)
Issued	43 years, 2 months ago (July 1, 1982)
Published	43 years, 2 months ago (July 1, 1982)
Published Online	43 years, 2 months ago (July 1, 1982)
Published Print	43 years, 2 months ago (July 1, 1982)

Funders 0

None

BibTeX

@article{Northrup_1982, title={Dynamical theory of activated processes in globular proteins.}, volume={79}, ISSN={1091-6490}, url={http://dx.doi.org/10.1073/pnas.79.13.4035}, DOI={10.1073/pnas.79.13.4035}, number={13}, journal={Proceedings of the National Academy of Sciences}, publisher={Proceedings of the National Academy of Sciences}, author={Northrup, S H and Pear, M R and Lee, C Y and McCammon, J A and Karplus, M}, year={1982}, month=jul, pages={4035–4039} }

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