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 Plus annual

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

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Modeling nuclear quantum effects is required for accurate molecular dynamics(MD) simulations of molecules. The community has paid special attention towater and other biomolecules that show hydrogen bonding. Standard methods ofmodeling nuclear quantum effects like Ring Polymer Molecular Dynamics (RPMD)are computationally costlier than running classical trajectories. A force-fieldfunctor (FFF) is an alternative method that computes an effective force fieldwhich replicates quantum properties of the original force field. In this work,we propose an efficient method of computing FFF using the Wigner-Kirkwoodexpansion. As a test case, we calculate a range of thermodynamic properties ofNeon, obtaining the same level of accuracy as RPMD, but with the shorterruntime of classical simulations. By modifying existing MD programs, theproposed method could be used in the future to increase the efficiency andaccuracy of MD simulations involving water and proteins.

Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors