Computational chemistry is an essential tool in the pharmaceutical industry. Quantum
computing is a fast evolving technology that promises to completely shift the computational …

Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …

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

Experimental solvation free energies are nowadays commonly included as target properties
in the validation and sometimes even in the calibration of condensed-phase force fields …

Reliable numerical values of van der Waals (vdW) radii are required for constructing
empirical force fields, vdW-inclusive density functional, and quantum-chemical methods, as …

In the present work, a theoretical study has been performed targeting essential amino acids
(EAA) Histidine, Isoleucine, Leucine, Lysine, Methionine, Phenylalanine, Threonine …

Direct optimization against experimental condensed-phase properties concerning small
organic molecules still represents the most reliable way to calibrate the empirical …

Current practical use of machine learning is more involved than model architecture and the
optimisation technique itself. It is very important that the modern machine learning method is …

We systematically study how the degree of framework flexibility affects the adsorption and
diffusion of aromatics in MFI-type zeolites as computed by Monte Carlo simulations. It is …

A host of important performance properties for metal–organic frameworks (MOFs) and other
complex materials can be calculated by modeling statistical ensembles. The principle …