Review
doi: 10.1007/BF00124341.
pi-SCF-molecular mechanics PIMM: formulation, parameters, applications
Affiliations
- PMID: 1919619
- DOI: 10.1007/BF00124341
Item in Clipboard
Review
pi-SCF-molecular mechanics PIMM: formulation, parameters, applications
J Comput Aided Mol Des.
1991 Jun.
Abstract
A pi-SCF/Molecular Mechanics method (PIMM) for the calculation of heats of formation, molecular geometries and charge density distributions of organic molecules is described. The method combines a pi-SCF molecular orbital calculation and the sigma-charge evaluation procedure PEOE of Marsilli and Gasteiger with molecular mechanics. The formulas and parameters used are given. A series of results for small molecules is presented and compared with experimental data.
Similar articles
-
Some recent developments in quantum organic chemistry.Ciba Found Symp. 1978;(53):107-29. doi: 10.1002/9780470720349.ch8. Ciba Found Symp. 1978. PMID: 246776
-
Charge calculations in molecular mechanics. IX. A general parameterisation of the scheme for saturated halogen, oxygen and nitrogen compounds.J Comput Aided Mol Des. 1992 Jun;6(3):273-86. doi: 10.1007/BF00123381. J Comput Aided Mol Des. 1992. PMID: 1517778
-
World Wide Web-based system for the calculation of substituent parameters and substituent similarity searches.J Mol Graph Model. 1998 Feb;16(1):11-3, 36. doi: 10.1016/s1093-3263(98)00012-6. J Mol Graph Model. 1998. PMID: 9783255
-
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.J Comput Chem. 2005 Dec;26(16):1689-700. doi: 10.1002/jcc.20297. J Comput Chem. 2005. PMID: 16200637 Review.
-
Classical electrostatics in biology and chemistry.Science. 1995 May 26;268(5214):1144-9. doi: 10.1126/science.7761829. Science. 1995. PMID: 7761829 Review.
Cited by
-
Exploration of fluorine chemistry at the multidisciplinary interface of chemistry and biology.J Org Chem. 2013 Jul 5;78(13):6358-83. doi: 10.1021/jo400301u. Epub 2013 May 6. J Org Chem. 2013. PMID: 23614876 Free PMC article.
-
A fast and efficient method to generate biologically relevant conformations.J Comput Aided Mol Des. 1994 Oct;8(5):583-606. doi: 10.1007/BF00123667. J Comput Aided Mol Des. 1994. PMID: 7876902
-
Different approaches toward an automatic structural alignment of drug molecules: applications to sterol mimics, thrombin and thermolysin inhibitors.J Comput Aided Mol Des. 1994 Dec;8(6):751-78. doi: 10.1007/BF00124019. J Comput Aided Mol Des. 1994. PMID: 7738608
References
Publication types
MeSH terms
LinkOut - more resources
Research Materials
Miscellaneous