Multiphase chemical reactors with characteristic multiscale structures are intrinsically
discrete at the elemental scale. However, due to the lack of multiscale models and the …

Mutations in human proteins lead to diseases. The structure of these proteins can help
understand the mechanism of such diseases and develop therapeutics against them. With …

We use Brownian dynamics (BD) simulations and single molecule experiments to
investigate the influence of topological constraints and hydrodynamic interactions on the …

Abstract The method of Objective Molecular Dynamics (OMD) provides exact solutions of the
equations of molecular dynamics for atoms filling all of space in non equilibrium situations …

GPUs have enabled a drastic change to computing environments, making massively parallel
computing possible. Molecular dynamics is a perfect candidate problem for massively …

Elucidating emergent regularities in intriguing crowd dynamics is a fundamental scientific
problem arising in multiple fields. In this work, based on the social force model, we simulate …

In Parallel programming, a programmer needs to understand hardware environment,
programming paradigm and primitives available in the programming language. Most of the …

Individual molecule dynamics have been shown to influence significantly the bulk
rheological and microstructural properties of polymeric liquids undergoing high strain-rate …

This thesis is aimed at the computational development and application of the method of
Objective Molecular Dynamics (OMD). At first, the thesis develops OMD as an efficient …

An Information processing device includes: a memory; and a processor coupled to the
memory and configured to: create a loop graph that has intra-cell nodes that indicate atoms …