We present a detailed overview of classical molecular simulation studies examining the self-
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …

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

Biomolecular condensates form via coupled associative and segregative phase transitions
of multivalent associative macromolecules. Phase separation coupled to percolation is one …

Classical 3-point rigid water models are most widely used due to their computational
efficiency. Recently, we introduced a new approach to constructing classical rigid water …

Over the last forty years many computer simulations of water have been performed using
rigid non-polarizable models. Since these models describe water interactions in an …

In this perspective, we review the theory and methodology of the derivation of force fields
(FFs), and their validity, for molecular simulations, from their inception in the second half of …

An understanding of molecular interactions is essential for insight into biological systems at
the molecular scale. Among the various components of molecular interactions, electrostatics …

Hydrophobic solid surfaces have been found to promote the formation of gas hydrates
effectively and thus help to realize the immense potential applications of hydrates in many …

Hydrogen is one of the most popular alternatives for energy storage. Because of its low
volumetric energy density, hydrogen should be compressed for practical storage and …

Molecular simulations of water using classical, molecular mechanic potential energy
functions have enjoyed a 50‐year history of development, and much has been learned …