Theoretical studies of lipid bilayer electroporation using molecular dynamics simulations 

Molecular dynamics simulations of lipid bilayers in megavolt per meter electric fields 

Molecular dynamics simulation study of initial protein unfolding induced by the photo-responsive surfactants, azoTAB 

Molecular- and continuum-scale simulation of single- and two-phase flow of CO₂ and H₂O in mixed-layer clays and a heterogeneous sandstone 

Laser manipulation of atomic and molecular flows 

Multimillion-to-billion atom molecular dynamics simulations of deformation, damage, nanoindentation, and fracture in silica glass and energetic materials 

Nanomaterials under extreme environments: a study of structural and dynamic properties using reactive molecular dynamics simulations 

Quantum molecular dynamics and machine learning for non-equilibrium processes in quantum materials 

Modeling and simulation of complex recovery processes 

Molecular simulations of water and monovalent ion dynamics in the electroporation of phospholipid bilayers 

Experimental study and atomic simulation of protein adsorption 

Simulating the helicase motor of SV40 large tumor antigen 

Atomistic simulation of nanoporous layered double hydroxide materials and their properties 

A molecular dynamics study of interactions between the enzyme lysozyme and the photo-responsive surfactant azobenzene trimethylammonium bromide (azoTAB) 

Controlling electronic properties of two-dimensional quantum materials: simulation at the nexus of the classical and quantum computing eras 

Molecular dynamics simulations of nanostructures 

Ice: an impedance spectroscopy and atomistic simulation study 

Shock-induced poration, cholesterol flip-flop and small interfering RNA transfection in a phospholipid membrane: multimillion atom, microsecond molecular dynamics simulations 

Neural network for molecular dynamics simulation and design of 2D materials 

On the simulation of stratified turbulent flows 

Structure-based computational analysis and prediction of TCR CDR3 loops in the TCR-peptide-MHC complex using solvation parameters and peptide molecular dynamics. 

The cathode plasma simulation 

Adaptive event-driven simulation strategies for accurate and high performance retinal simulation 

Multi-scale quantum dynamics and machine learning for next generation energy applications 

A process-based molecular model of nano-porous silicon carbide membranes