Ab initio refinement of an orbital-centred force field for biomolecules: Orbital localisation and parameterisation of the COP(O2)OC fragment of nucleotides
- 1 January 1981
- journal article
- research article
- Published by Elsevier in Journal of Theoretical Biology
- Vol. 88 (2) , 333-353
- https://doi.org/10.1016/0022-5193(81)90080-1
Abstract
No abstract availableKeywords
This publication has 21 references indexed in Scilit:
- Monte Carlo Simulation of Water Behavior Around the Dipeptide N -Acetylalanyl- N -MethylamideScience, 1980
- Consistent force field studies of intermolecular forces in hydrogen-bonded crystals. 2. A benchmark for the objective comparison of alternative force fieldsJournal of the American Chemical Society, 1979
- Conformational behaviour of the architectural units of peptides and proteins. Assessment of current understanding by ab initio quantum mechanical methods and refinement of the dipeptide energy surfaceJournal of Theoretical Biology, 1979
- Conformational studies on polynucleotide chains. I. Hartree‐fock energies and description of nonbonded interactions with Lennard‐Jones potentialsBiopolymers, 1978
- Conformational analysis. 118. Application of the molecular-mechanics method to alcohols and ethersJournal of the American Chemical Society, 1976
- Energy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond from amide crystalsJournal of the American Chemical Society, 1974
- Optimised parameters for A-DNA and B-DNABiochemical and Biophysical Research Communications, 1972
- Ab initio calculations in extended bases, and localized orbital calculations of the bonding in SO2 and PF3Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1972
- Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row AtomsThe Journal of Chemical Physics, 1970
- Canonical Configurational Interaction ProcedureReviews of Modern Physics, 1960