This article reviews prior work studying reaction kinetics in solution, with the goal of using
this information to improve detailed kinetic modeling in the solvent phase. Both experimental …

Understanding tautomerism and characterizing solvent effects on the dynamic processes
pose significant challenges. Using enhanced-sampling molecular dynamics based on state …

An aqueous glycine solution is studied with ab initio molecular dynamics to investigate the
structural aspects of the different solvation shells within the zwitterion and their impact on the …

Abstract Density Functional Theory (DFT) has become the workhorse of applied
computational chemistry. DFT has grown in a number of different directions depending on …

The reaction of benzylsuccinate synthase, the radical-based addition of toluene to a
fumarate cosubstrate, is initiated by hydrogen transfer from a conserved cysteine to the …

Reaction enthalpies for hydrogen transfer reactions provide a quantitative basis for the
definition of the stability of C‐, S‐, O‐, N‐, and B‐centered radicals. The radical stabilization …

The thermodynamic stability of radicals involved in enzymatic catalysis has been quantified
using a series of theoretical methods. It is found that three of the most often encountered …

Second order Møller–Plesset (MP2) perturbation theory with 6-311++ G (d, p) as well as aug-
cc-pvtz basis sets are applied to find the minimum number of water molecules necessary to …

Gas phase fragmentations of two isomeric radical cationic tripeptides of
glycylglycyltryptophan[G• GW]+ and [GGW]•+ with well-defined initial radical sites at the α …

We have used model tripeptides GXW (with X being one of the amino acid residues glycine
(G), alanine (A), leucine (L), phenylalanine (F), glutamic acid (E), histidine (H), lysine (K), or …