English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Tools annual

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

We consider the application of Kramers theory to the microscopic calculationof rates of conformational transitions of macromolecules. The main difficultyin such an approach is to locate the transition state in a huge configurationspace. We present a method which identifies the transition state along the mostprobable reaction pathway. It is then possible to microscopically compute theactivation energy, the damping coefficient, the eigenfrequencies at thetransition state and obtain the rate, without any a-priori choice of a reactioncoordinate. Our theoretical results are tested against the results of MolecularDynamics simulations for transitions in a 2-dimensional double well and for thecis-trans isomerization of a linear molecule.

Kramers Theory for Conformational Transitions of Macromolecules