This Review explores the dynamic behavior of water within nanopores and biological
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …

During the past decades, quantum mechanical methods have undergone an amazing
transition from pioneering investigations of experts into a wide range of practical …

Predicting protein–ligand binding affinities and the associated thermodynamics of
biomolecular recognition is a primary objective of structure-based drug design. Alchemical …

An efficient mixed molecular dynamics/quantum mechanics model has been applied to the
water cluster system. The use of the MP2 method and correlation consistent basis sets, with …

Molecular modelling and simulation methods are increasingly at the forefront of elucidating
mechanisms of enzyme-catalysed reactions, and shedding light on the determinants of …

We use the PBE0/6-31G* density functional method to perform ab initio quantum
mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations under …

Density functional theory (DFT) has become a routine tool for the computation of electronic
structure in the physics, materials and chemistry fields. Yet the application of traditional DFT …

We have developed the IPolQ method for fitting nonpolarizable point charges to implicitly
represent the energy of polarization for systems in pure water. The method involves iterative …

The role of the binary nucleation of sulfuric acid in aerosol formation and its implications for
global warming is one of the fundamental unsettled questions in atmospheric chemistry. We …

In this work, the solvation free energies of 20 organic molecules from the 4th Statistical
Assessment of the Modeling of Proteins and Ligands (SAMPL4) have been calculated. The …