Ab Initio Study of 4(5)-Methylimidazole in Aqueous Solution
- 1 October 1997
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 101 (42) , 7885-7892
- https://doi.org/10.1021/jp971390n
Abstract
No abstract availableKeywords
This publication has 75 references indexed in Scilit:
- A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid waterJournal of Computational Chemistry, 1996
- A Hybrid Density Functional-Classical Molecular Dynamics Simulation of a Water Molecule in Liquid WaterJournal of Molecular Modeling, 1995
- Cooperative effects in hydrogen bonding: Fourth-order many-body perturbation theory studies of water oligomers and of an infinite water chain as a model for iceThe Journal of Chemical Physics, 1994
- Structural Origins of pH and Ionic Strength Effects on Protein StabilityJournal of Molecular Biology, 1994
- Calculation of solvation free energies using a density functional/molecular dynamics coupled potentialThe Journal of Physical Chemistry, 1993
- Water dimer in liquid waterTheoretical Chemistry Accounts, 1992
- Absolute free energy of solvation from Monte Carlo simulations using combined quantum and molecular mechanical potentialsThe Journal of Physical Chemistry, 1992
- Models for strong interactions in proteins and enzymes. 1. Enhanced acidities of principal biological hydrogen donorsJournal of the American Chemical Society, 1988
- Quantitative infrared-spectroscopic investigations of hydrogen-bond cooperativityThe Journal of Physical Chemistry, 1987
- Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozymeJournal of Molecular Biology, 1976