Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

Protein adsorption is considered to be the most important factor of the interaction between
polymeric biomaterials and body fluids or tissues. Water‐mediated hydrophobic and …

Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …

By focusing on essential features, while averaging over less important details, coarse-
grained (CG) models provide significant computational and conceptual advantages with …

Over the last few years, coarse-grained molecular dynamics has emerged as a way to model
large and complex systems in an efficient and inexpensive manner due to its lowered …

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

Optimal design of polymers is a challenging task due to their enormous chemical and
configurational space. Recent advances in computations, machine learning, and increasing …

The objective of this review is to serve as an introductory guide for the non-expert to the
exciting field of Molecular Dynamics (MD). MD simulations generate a phase space …

We introduce a general framework for constructing coarse-grained potential models without
ad hoc approximations such as limiting the potential to two-and/or three-body contributions …

A new systematic approach to build coarse-grained (CG) molecular models for
surfactants/water systems is proposed. A step-by-step approach using several molecular …