Quantum chemical computations on parts of large molecules: the ab initio local self consistent field method
- 1 December 1996
- journal article
- Published by Elsevier in Chemical Physics Letters
- Vol. 263 (1-2) , 100-106
- https://doi.org/10.1016/s0009-2614(96)01165-7
Abstract
No abstract availableKeywords
This publication has 19 references indexed in Scilit:
- A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid waterJournal of Computational Chemistry, 1996
- Hybrid classical quantum force field for modeling very large moleculesInternational Journal of Quantum Chemistry, 1996
- Calculations of Electrostatic Energies in Photosynthetic Reaction CentersJournal of the American Chemical Society, 1995
- A Hybrid Density Functional-Classical Molecular Dynamics Simulation of a Water Molecule in Liquid WaterJournal of Molecular Modeling, 1995
- Ab Initio Free Energy Perturbation Calculations of Solvation Free Energy Using the Frozen Density Functional ApproachThe Journal of Physical Chemistry, 1994
- Quantum mechanical computations on very large molecular systems: The local self‐consistent field methodJournal of Computational Chemistry, 1994
- Computer simulation of the initial proton transfer step in human carbonic anhydrase IJournal of Molecular Biology, 1992
- A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulationsJournal of Computational Chemistry, 1990
- Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozymeJournal of Molecular Biology, 1976
- On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and CrystalsThe Journal of Chemical Physics, 1950