The recent outbreak of the deadly coronavirus disease 19 (COVID‐19) pandemic poses
serious health concerns around the world. The lack of approved drugs or vaccines continues …

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

MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of
computational methods from Hartree–Fock and density functional theory to various …

INTRODUCTION Statistical mechanics aims to compute the average behavior of physical
systems on the basis of their microscopic constituents. For example, what is the probability …

The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …

Molecular modeling and simulation are invaluable tools for nanoscience that predict
mechanical, physicochemical, and thermodynamic properties of nanomaterials and provide …

In recent years, investigations on molecular interaction mechanisms between food proteins
and ligands have attracted much interest. The interaction mechanisms can supply much …

Molecular modeling and simulation play important roles in biomedical research as they
provide molecular-level insight into the underlying mechanisms of biological functions that …

Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …

The solvation of ions changes the physical, chemical and thermodynamic properties of
water, and the microscopic origin of this behaviour is believed to be ion-induced …