108 citations · 255 across the 7 of their papers we have counts for
4 papers · 1 filter
Adaptively accelerating reactive molecular dynamics using boxed molecular dynamics in energy space
Robin J Shannon, Silvia Amabilino, Mike OConnor +2
The problem of observing rare events is pervasive among the molecular dynamics community and an array of different types of methods are commonly used to accelerate these long times…
A simple Boxed Molecular Kinetics approach to accelerate rare events in the stochastic kinetic master equation
Robin J Shannon, David R Glowacki
The chemical master equation is a powerful theoretical tool for analysing the kinetics of complex multi-well potential energy surfaces in a wide range of different domains of chemi…
Anharmonic molecular mechanics: Ab initio based Morse parameterisations for the popular MM3 force field
R. J. Shannon, B. Hornung, D. P. Tew +1
Methodologies for creating reactive potential energy surfaces from molecular mechanics force-fields are becoming increasingly popular. To date, molecular mechanics force-fields use…
Sonifying stochastic walks on biomolecular energy landscapes
Robert E. Arbon, Alex J. Jones, Lars A. Bratholm +2
Translating the complex, multi-dimensional data from simulations of biomolecules to intuitive knowledge is a major challenge in computational chemistry and biology. The so-called "…