[HTML][HTML] Ab initio characterization of building units in peptides and proteins

AG Császár, A Perczel - Progress in biophysics and molecular biology, 1999 - Elsevier
It is hard to overestimate the revolutionary effects genetic engineering, gene technology,
protein expression and other indispensable tools of protein architecture have on modern …

Getting into shape: Conformational and supramolecular landscapes in small biomolecules and their hydrated clusters

EG Robertson, JP Simons - Physical Chemistry Chemical Physics, 2001 - pubs.rsc.org
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 …

Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization

O Rahaman, ACT Van Duin… - The Journal of …, 2011 - ACS Publications
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 …

Matrix-isolation infrared and theoretical studies of the glycine conformers

SG Stepanian, ID Reva, ED Radchenko… - The Journal of …, 1998 - ACS Publications
The IR spectra of nonionized glycine and its deuterated derivatives isolated in the low-
temperature argon matrices have been measured, and for the first time the infrared spectral …

A combined experimental and theoretical study on the formation of the amino acid glycine (NH2CH2COOH) and its isomer (CH3NHCOOH) in extraterrestrial ices

PD Holtom, CJ Bennett, Y Osamura… - The Astrophysical …, 2005 - iopscience.iop.org
We have investigated the synthesis of the simplest amino acid, glycine, by Galactic cosmic-
ray particles in extraterrestrial ices. Laboratory experiments combined with electronic …

Conformational behavior of α-alanine. Matrix-isolation infrared and theoretical DFT and ab initio study

SG Stepanian, ID Reva, ED Radchenko… - The Journal of …, 1998 - ACS Publications
Two conformers of the nonionized α-alanine and its isotopomer N, N, Od 3-alanine have
been observed in low-temperature Ar matrixes. Their infrared spectra have been analyzed …

Conformers of gaseous α-alanine

AG Csaszar - The Journal of Physical Chemistry, 1996 - ACS Publications
Accurate geometries, relative energies, rotational and quartic centrifugal distortion
constants, dipole moments, harmonic vibrational frequencies, and infrared intensities have …

Structure and Vibrational Spectra of the Zwitterion l-Alanine in the Presence of Explicit Water Molecules:  A Density Functional Analysis

E Tajkhorshid, KJ Jalkanen, S Suhai - The Journal of Physical …, 1998 - ACS Publications
Ab initio B3LYP/6-31G* optimized geometries, vibrational frequencies, and absorption
intensities have been calculated for the l-alanine zwitterion (ALAZW) structures stabilized by …

Coupled Cluster Semiclassical Estimates of Experimental Reaction Rates: The Interconversion of Glycine Conformer VIp to Ip

G Mandelli, L Corneo, C Aieta - The Journal of Physical Chemistry …, 2023 - ACS Publications
We apply the full-dimensional Semiclassical Transition State Theory (SCTST) to estimate the
rate constant of glycine molecule interconversion between the VIp and Ip conformers. We …

Interaction of Alkali Metal Cations (Li+–Cs+) with Glycine in the Gas Phase: A Theoretical Study

S Hoyau, G Ohanessian - Chemistry–A European Journal, 1998 - Wiley Online Library
FULL PAPER Page 1 Interaction of Alkali Metal Cations (Li ± Cs ) with Glycine in the Gas Phase:
A Theoretical Study Sophie Hoyau and Gilles Ohanessian* Abstract: The complexes formed by …