MesoBioNano (MBN) Explorer is a multi-purpose software package for advanced multiscale
simulations of complex molecular structure and dynamics. It has many unique features and a …

We present a multipurpose computer code MesoBioNano Explorer (MBN Explorer). The
package allows to model molecular systems of varied level of complexity. In particular, MBN …

Self‐assembly of molecular systems is an important and general problem that intertwines
physics, chemistry, biology, and material sciences. Through understanding of the physical …

Three multiscale computational methodologies for biomolecular systems are described: the
force-matching method for developing coarse-grained models directly from atomistic …

It is now 50 years since the first papers describing the use of Molecular Dynamics (MD) were
published by Alder and Wainright, and since then, together with Monte Carlo (MC) …

Molecular dynamics simulations are becoming a standard part of workflows in structural
biology. They are used for tasks as diverse as assessing molecular flexibility, probing …

A multiscale approach, molecular dynamics/order parameter extrapolation (MD/OPX), to the
all‐atom simulation of large bionanosystems is presented. The approach starts with the …

Important contemporary biological and materials problems often depend on interactions that
span orders of magnitude differences in spatial and temporal dimensions. This Tutorial …

This book stems from the American Chemical Society symposium, Large Scale Molecular
Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap, that …

Molecular dynamics (MD) is a technique to simulate movements of molecular structures to
understand their functional behavior. GROMACS is a software package primarily developed …