Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …

The traditional computational modeling of protein structure, dynamics, and interactions
remains difficult for many protein systems. It is mostly due to the size of protein …

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

Methods to compute free energy differences between different states of a molecular system
are reviewed with the aim of identifying their basic ingredients and their utility when applied …

Classical atomistic simulations, also known as molecular mechanics simulations, use simple
potential-energy functions to model molecular systems at the atomic level. In this …

Considerable progress has been recently achieved in the multiscale modeling of complex
biological processes. Multiscale models have now investigated the structure and dynamics …

Equilibrium sampling of biomolecules remains an unmet challenge after more than 30 years
of atomistic simulation. Efforts to enhance sampling capability, which are reviewed here …

We combine replica exchange (parallel tempering) with normalizing flows, a class of deep
generative models. These two sampling strategies complement each other, resulting in an …

We present an algorithm to reconstruct atomistic structures from their corresponding coarse‐
grained (CG) representations and its implementation into the freely available molecular …

Understanding mesoscopic phenomena in terms of the fundamental motions of atoms and
electrons poses a severe challenge for molecular simulation. This challenge is being met by …