A comprehensive study of the rotational energy profiles of organic systems by ab initio MO theory, forming a basis for peptide torsional parameters
- 1 August 1995
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 16 (8) , 984-1010
- https://doi.org/10.1002/jcc.540160807
Abstract
No abstract availableKeywords
This publication has 57 references indexed in Scilit:
- Molecular dynamics and Monte Carlo simulations favor the .alpha.-helical form for alanine-based peptides in waterJournal of the American Chemical Society, 1993
- Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvationJournal of the American Chemical Society, 1993
- Theoretical Calculation of a Solution Phase Torsional Free Energy Profile. π-Ethylimidazole in WaterMolecular Simulation, 1993
- Solvent effects on the barrier to isomerization for a tertiary amide from ab initio and Monte Carlo calculationsJournal of the American Chemical Society, 1992
- Empirical force field study of geometries and conformational transitions of some organic moleculesJournal of the American Chemical Society, 1992
- Molecular dynamics of proteins with the OPLS potential functions. Simulation of the third domain of silver pheasant ovomucoid in waterJournal of the American Chemical Society, 1990
- The syn rotational barrier in butaneJournal of the American Chemical Society, 1990
- Rotational potential surface for alkanes: Basis set and electron correlation effects on the conformations of n-butaneThe Journal of Chemical Physics, 1984
- CHARMM: A program for macromolecular energy, minimization, and dynamics calculationsJournal of Computational Chemistry, 1983
- Protein Conformation, Dynamics, and Folding by Computer SimulationAnnual Review of Biophysics and Bioengineering, 1982