A thorough ab initio study of how the addition of successive water molecules shifts the gas
phase zwitterion—neutral equilibrium of the amino acid glycine toward that of the solution …

Computer simulations afford a valuable means of studying complex chemical and
biochemical systems at the atomic level. Rapid progress is being made in thefield both in the …

CD and NMR measurements, with the aid of conformational energy calculations, have been
used to estimate the solvent-dependent conformational distributionsof AcProNHMe …

The three-dimensional reference interaction site model with the closure relation by
Kovalenko and Hirata (3D-RISM-KH) in combination with the density functional theory (DFT) …

To obtain a transition state (TS) in solution chemical reaction, a new TS optimization method
has been proposed on a multidimensional free energy surface (FES). Analogous to the …

1. 1 STATEMENT OF THE PROBLEM Quantum chemistry judged not from the ever present
possibility of unex pected developments but on the basis of the achievements in the last fifty …

Glycine is the smallest and simplest amino acid with several applications in the chemical
and pharmaceutical industries. To date, a wide conflicting literature about the hydration and …

A classical molecular dynamics method was used to study the modifications of the solution
structure and the properties of glycine zwitterion in aqueous solution due to the increase of …

Not only to elucidate the origin of the reaction barrier in liquid phase, ie, the free energy of
activation, but also to locate the proper transition state (TS) for a chemical reaction, the …

Glycine and alanine aminoacids chemistry in solution is explored using a hybrid three
parameters density functional (B3PW91) together with a continuum model. Geometries …