The introduction of accelerator devices such as graphics processing units (GPUs) has had
profound impact on molecular dynamics simulations and has enabled order-of-magnitude …

In this work we develop the Spectral Ewald Accelerated Stokesian Dynamics (SEASD), a
novel computational method for dynamic simulations of polydisperse colloidal suspensions …

Molecular dynamics (MD) has experienced a significant growth in the recent decades.
Simulating systems consisting of hundreds of thousands of atoms is a routine task of …

Our work investigates the interaction of synthesized graphene with the SARS-CoV-2 virus
using molecular docking and molecular dynamics (MD) simulation method. The layer …

The structural dynamics of biological macromolecules, such as proteins, DNA/RNA, or
complexes thereof, are strongly influenced by protonation changes of their typically many …

A multistep computational approach has been employed to study a multimillion all-atom
dyed plasma membrane, with no less than 42 different lipid species spanning the major …

Molecular dynamics (MD) simulation, a crucial technique for investigating atomic structure
and dynamic properties, has become a primary method for studying the thermodynamic …

We present results of molecular dynamics simulations of fully hydrated DMPC bilayers
performed on graphics processing units (GPUs) using current state‐of‐the‐art non …

Efficient charge mapping is crucial to electrostatics in Molecular Dynamics simulations due
to the computational intensity of high order interpolations. For proteins, such as ApoA1 …

This paper presents an algorithm for collaborative mobile robot localization based on
probabilistic methods (Monte Carlo localization) used in assistant robots. When a root …