A model for the simulation of an aqueous dipeptide solution
Authors:
- 1 April 1979
- journal article
- research article
- Published by Wiley in Biopolymers
- Vol. 18 (4) , 825-854
Abstract
A model for the simulation of a solution of an alanine dipeptide in water is presented that combines a previous model for bulk water (ST2) with that used in conformational energy studies on small molecules and proteins. The results of a pilot molecular dynamics study indicate that the model leads to reasonable solvent–solute interactions. No evidence is found for substantial changes in the structure or dynamics of the dipeptide in solution as compared to in vacuo. Furthermore, at the elevated temperature examined, there appear to be no significant effects on the dynamics or intermolecular bonding of the water molecules in contact with the solute.Keywords
This publication has 45 references indexed in Scilit:
- Analytical potentials from "ab initio" computations for the interaction between biomolecules. 1. Water with amino acidsJournal of the American Chemical Society, 1977
- Preferred backbone conformations of amino acid residues for solvent interactionJournal of Theoretical Biology, 1976
- Energy functions for peptides and proteins. II. Amide hydrogen bond and calculation of amide crystal propertiesJournal of the American Chemical Society, 1974
- Hydrogen bonding ability of the amide groupJournal of the American Chemical Society, 1974
- Conformational analysis of dipeptides in aqueous solution. II. Molecular structure of glycine and alanine dipeptides by depolarized rayleigh scattering and laser Raman spectroscopyBiopolymers, 1973
- Ab initio calculations on large molecules using molecular fragments. Model peptide studiesJournal of the American Chemical Society, 1973
- Densities of aqueous mixtures of non-electrolytesThe Journal of Chemical Thermodynamics, 1971
- Molecular orbital calculations on the conformation of polypeptides and proteins: I. Preliminary investigations and simple dipeptidesJournal of Theoretical Biology, 1970
- Hydrogen Bonds between Model Peptide Groups in SolutionJournal of the American Chemical Society, 1962
- The Vibrations of Pentatonic Tetrahedral MoleculesPhysical Review B, 1931