Many applications in chemistry, biology, and energy storage/conversion research rely on
molecular simulations to provide fundamental insight into structural and transport properties …

Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

Development of the AMOEBA (atomic multipole optimized energetics for biomolecular
simulation) force field for proteins is presented. The current version (AMOEBA-2013) utilizes …

As access to computational resources continues to increase, free-energy calculations have
emerged as a powerful tool that can play a predictive role in a wide range of research areas …

The occurrence and incidence of different diseases such as cancer, cardiovascular
diseases, obesity, and diabetes may be related to the consumption of high calorie calorie …

Divalent metal ions play important roles in biological and materials systems. Molecular
dynamics simulation is an efficient tool to investigate these systems at the microscopic level …

Atomic charge is one of the simplest and the most intuitive description of charge distribution
in chemical systems. It has great significance in theory and in practical applications. In this …

prosECCo75 is an optimized force field effectively incorporating electronic polarization via
charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular …

Experimental studies of protein folding are hampered by the fact that only low-resolution
structural data can be obtained with sufficient temporal resolution. Molecular dynamics …

Membrane ion channels are the fundamental electrical components in the nervous system.
Recent developments in X-ray crystallography and cryo-EM microscopy have revealed what …