Publications

© 2017 Elsevier B.V. In this work, we have studied the effects of thermal fluctuations on the stability of polaron motion under the influence of an external electric field. Zero temperature calculations have been reported previously showing the …

© 2015, Nature Publishing Group. All rights reserved. Allostery through DNA is increasingly recognized as an important modulator of DNA functions. Here, we show that the coalescence of protein-induced DNA bubbles can mediate allosteric interactions …

© 2015 AIP Publishing LLC. Thermal fluctuation and hydrophobicity are two hallmarks of fluid hydrodynamics on the nano-scale. It is a challenge to consistently couple the small length and time scale phenomena associated with molecular interaction …

© 2014 AIP Publishing LLC. Fluctuating hydrodynamics (FHD) is a general framework of mesoscopic modeling and simulation based on conservational laws and constitutive equations of linear and nonlinear responses. However, explicit representation of …

The development of a hybrid fluctuating hydrodynamics (FHD) and molecular dynamics (MD) simulation method that combines the molecular dynamics of moving particles with the fluctuating hydrodynamics of solvent fields on Eulerian grid cells is …

This work illustrates that fluctuating hydrodynamics (FHD) simulations can be used to capture the thermodynamic and hydrodynamic responses of molecular fluids at the nanoscale, including those associated with energy and heat transfer. Using all-atom …

We introduce a multiscale framework to simulate inhomogeneous fluids by coarse-graining an all-atom molecular dynamics (MD) trajectory onto sequential snapshots of hydrodynamic fields. We show that the field representation of an atomistic trajectory …

Simulation methodologies for modelling the viscoelasticity and thermal fluctuations of molecular fluids at nanoscale are presented. In particular, we bridge the distinct frameworks of fluctuating hydrodynamics (FHD) and molecular dynamics (MD) …