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/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

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

Zendy Tools

Zendy Open

A new simulated tempering method, which is referred to as simulated temperingumbrella sampling, for calculating the free energy of chemical reactions isproposed. First principles molecular dynamics simulations with this simulatedtempering were performed in order to study the intramolecular proton transferreaction of malonaldehyde in aqueous solution. Conformational sampling inreaction coordinate space can be easily enhanced with this method, and the freeenergy along a reaction coordinate can be calculated accurately. Moreover, thesimulated tempering umbrella sampling provides trajectory data more efficientlythan the conventional umbrella sampling method.

Free energy calculations of a proton transfer reaction by simulated tempering umbrella sampling first principles molecular dynamics simulations