The field of data-driven chemistry is undergoing an evolution, driven by innovations in
machine learning models for predicting molecular properties and behavior. Recent strides in …

Tautomerism, a particular case of isomerism, plays an important role in modern organic
chemistry, biochemistry, medicinal chemistry, pharmacology, molecular biology, and life …

A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …

Polarizable continuum models (PCMs) are a widely used family of implicit solvent models
based on reaction-field theory and boundary-element discretization of the solute/continuum …

The last few years have seen a very rapid growth in understanding the influence of non-
bonded, particularly hydrogen-bonded interactions, on the shapes and conformations of …

Continuum solvent calculations of pKas and reduction potentials usually entail the use of a
thermodynamic cycle to express the reaction free energy in terms of gas phase energies and …

Tautomerization of amino acids between the neutral form (NF) and the zwitterionic form (ZW)
in water has been extensively studied, often using glycine as a model to understand this …

This article provides a review of recent studies of the properties of unsolvated (and partially
solvated) peptides and proteins. The methods used to produce vapor-phase peptide and …

Nanoconfined liquids have extremely different properties from the bulk, which profoundly
affects chemical reactions taking place in nanosolvation. Here, we present extensive ab …

The vibrational spectra of the gaseous sodium complexes of glycine (Gly− Na+) and proline
(Pro− Na+) have been recorded in the spectral range 1150− 2000 cm-1. The complexes …