This manuscript provides an overview of the current state of the art in terms of the molecular
modelling of the thermophysical properties of fluids. It is intended to manage the …

Force fields (FFs) for molecular simulation have been under development for more than half
a century. As with any predictive model, rigorous testing and comparisons of models …

The OPLS all-atom force field was updated and applied to modeling unsaturated
hydrocarbons, alcohols, and ethers. Testing has included gas-phase conformational …

Exploring the conformational space of molecules remains a challenge of fundamental
importance to quantum chemistry: identification of relevant conformers at ambient conditions …

Biomolecular simulations have become an essential tool in contemporary drug discovery,
and molecular mechanics force fields (FFs) constitute its cornerstone. Developing a high …

Using supramolecular host molecules to hinder bacterial quorum sensing (QS) is a potential
approach in circumventing antimicrobial resistance (AMR). The emergent family of …

Annual Reports in Computational Chemistry provides timely and critical reviews of important
topics in computational chemistry as applied to all chemical disciplines. Topics covered …

Although atomic calculations and experiments have demonstrated that the fracture of
graphene and single-walled carbon nanotubes (SWCNTs) is brittle, it is still an open …

We present the first quantum-centric simulations of noncovalent interactions using a
supramolecular approach. We simulate the potential energy surfaces (PES) of the water and …

A summary of the development of Monte Carlo statistical mechanics simulations for the
computation of free energies of hydration of organic molecules is followed by presentation of …