Despite the success and widespread use of QM/MM methods in modeling (bio) chemically
important processes, their accuracy is still not well understood. A key reason is because …

Inspired by the recent work from Noé and coworkers on the development of machine
learning based implicit solvent model for the simulation of solvated peptides [Chen et al., J …

The reaction of the antitumor M (I)-bis-N-heterocyclic carbene (M (I)-NHC) complexes, M=
Cu, Ag, and Au, with their potential protein binding sites, ie cysteine and selenocysteine …

PyDFT-QMMM is a Python-based package for performing hybrid quantum
mechanics/molecular mechanics (QM/MM) simulations at the density functional level of …

Au (PEt3) I (AF-I hereafter), the iodide analog of the FDA-approved drug auranofin (AF
hereafter), is a promising anticancer agent that produces its pharmacological effects through …

For many chemical processes the accurate description of solvent effects are vitally important.
Here, we describe a hybrid ansatz for the explicit quantum mechanical description of solute …

Solvents are one of the key variables in the optimization of a synthesis yield or properties of
a synthesis product. In this paper, contemporary solvent models are applied to predict the …

In a previous work [Pan et al., Molecules 23, 2500 (2018)], a charge projection scheme was
reported, where outer molecular mechanical (MM) charges [> 10 Å from the quantum …

In this work, we review recent studies in the field of computational solvation. Methods at
different scales from ab initio to force field calculations with both implicit solvent and explicit …

The coordination of Pb (II) in aqueous solutions containing thiols is a pivotal topic to the
understanding of the pollutant potential of this cation. Based on its hard/soft borderline …