The recently developed Charge Model 5 (CM5) is tested for its utility in condensed-phase
simulations. The CM5 approach, which derives partial atomic charges from Hirshfeld …

Solvent extraction desalination (SED) is a promising membrane-free desalination
technology, but new solvents are still needed that can improve the molecular-level water …

Decades of hardware, methodological, and algorithmic development have propelled
molecular dynamics (MD) simulations to the forefront of materials-modeling techniques …

Implicit solvent models are powerful tools in accounting for the aqueous environment at a
fraction of the computational expense of explicit solvent representations. Here, we compare …

Membrane-bound protein receptors are a primary biological drug target, but the
computational analysis of membrane proteins has been limited. In order to improve …

Large and flexible ligands gain increasing interest in the development of bioactive agents.
They challenge the applicability of computational ligand optimization strategies originally …

Hydration free energy (HFE) is generally used for evaluating molecular solubility, which is
an important property for pharmaceutical and chemical engineering processes. Accurately …

Compounds containing halogens can form halogen bonds (XBs) with biological targets such
as proteins and membranes due to their anisotropic electrostatic potential. To accurately …

For exploration of chemical and biological systems, the combined quantum mechanics and
molecular mechanics (QM/MM) and machine learning (ML) models have been developed …

Alchemical free energy calculations typically rely on intermediate states to bridge between
the relevant phase spaces of the two end states. These intermediate states are usually …