We assess the progress in biomolecular modeling and simulation, focusing on structure
prediction and dynamics, by presenting the field's history, metrics for its rise in popularity …

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

This paper gives a review of integration algorithms for finite dimensional mechanical
systems that are based on discrete variational principles. The variational technique gives a …

In this paper we consider the construction, analysis, implementation and application of
exponential integrators. The focus will be on two types of stiff problems. The first one is …

Introduction to Molecular Dynamics Simulation Page 1 John von Neumann Institute for
Computing Introduction to Molecular Dynamics Simulation Michael P. Allen published in …

Filamins (FLN) are large dimeric proteins that cross-link actin and work as important
scaffolds in human cells. FLNs consist of an N-terminal actin-binding domain followed by 24 …

Exploring recent developments in the field, Coarse-Graining of Condensed Phase and
Biomolecular Systems examines systematic ways of constructing coarse-grained …

Azides are energy-rich compounds with diverse representation in a broad range of scientific
disciplines, including material science, synthetic chemistry, pharmaceutical science and …

This work presents an all-atom molecular dynamics simulation of a complete virus, the
satellite tobacco mosaic virus. Simulations with up to 1 million atoms for over 50 ns …

We study integral methods applied to the resolution of the Maxwell equations where the
linear system is solved using an iterative method which requires only matrix–vector …