The cell, as the most fundamental unit of life, is a microcosm of biology in which the
confluence of nearly all aspects of classical physics (mechanics, statistical physics …

Abstract Machine learning has proven to be technically flexible in recent years, which allows
it to be successfully implemented in problems in various areas of knowledge. Carbon …

Thermostats/barostats that maintain temperature/pressure as constant (on average) in
molecular dynamics (MD) simulations are essential for simulating isothermal-isochoric …

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 …

Highlights•Induced polarisation is an essential component of biomolecular interactions like
cation-pi, hydrogen bonding, and ionic interactions.•Advances in simulation algorithms and …

The mixing of wastewater and natural water releases abundant osmotic energy. Harvesting
this energy could significantly reduce the energy and economic cost of water treatment …

G protein-coupled receptors (GPCRs) shift between inactive non-signalling states and active
signalling states, to which intracellular binding partners can bind. Extracellular binding of …

Exploring a metal-involved biochemical process at a molecular level often requires a
reliable description of metal properties in aqueous solution by classical nonbonded models …

It is crucial for molecular dynamics simulations of biomembranes that the force field
parameters give a realistic model of the membrane behavior. In this study, we examined the …

Potassium channels modulate various cellular functions through efficient and selective
conduction of K+ ions. The mechanism of ion conduction in potassium channels has recently …