Exploring Routes to Enhance the Calculation of Free Energy Differences via Non-Equilibrium Work SQM/MM Switching Simulations Using Hybrid Charge …
A Schöller, HL Woodcock, S Boresch - Molecules, 2023 - mdpi.com
Non-equilibrium work switching simulations and Jarzynski's equation are a reliable method
for computing free energy differences, Δ A low→ high, between two levels of theory, such as …
for computing free energy differences, Δ A low→ high, between two levels of theory, such as …
Interrogating the mechanism of the solvation dynamics in BmimBF4/PC mixtures: A cooperative study employing time-resolved fluorescence and molecular dynamics
Y Smortsova, FA Miannay, T Gustavsson… - Journal of Molecular …, 2021 - Elsevier
In this article, the solvation in ionic liquid/molecular solvent (IL/MS) mixtures is investigated.
The steady-state and time-resolved measurements of the solvation of coumarin 153 (C153) …
The steady-state and time-resolved measurements of the solvation of coumarin 153 (C153) …