Literature DB >> 1919619

pi-SCF-molecular mechanics PIMM: formulation, parameters, applications.

A E Smith1, H J Lindner.   

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.

Entities:  

Mesh：

Year:  1991        PMID： 1919619     DOI： 10.1007/bf00124341

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN： 0920-654X            Impact factor:   3.686


  3 in total

1.  Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme.

Authors:  A Warshel; M Levitt
Journal:  J Mol Biol       Date:  1976-05-15       Impact factor: 5.469

2.  Energy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond from amide crystals.

Authors:  A T Hagler; E Huler; S Lifson
Journal:  J Am Chem Soc       Date:  1974-08-21       Impact factor: 15.419

3.  An abinitio quantum-mechanical investigation on the rotational isomerism in amides and esters.

Authors:  M Perricaudet; A Pullman
Journal:  Int J Pept Protein Res       Date:  1973
  3 in total
  3 in total

1.  Different approaches toward an automatic structural alignment of drug molecules: applications to sterol mimics, thrombin and thermolysin inhibitors.

Authors:  G Klebe; T Mietzner; F Weber
Journal:  J Comput Aided Mol Des       Date:  1994-12       Impact factor: 3.686

2.  A fast and efficient method to generate biologically relevant conformations.

Authors:  G Klebe; T Mietzner
Journal:  J Comput Aided Mol Des       Date:  1994-10       Impact factor: 3.686

3.  Exploration of fluorine chemistry at the multidisciplinary interface of chemistry and biology.

Authors:  Iwao Ojima
Journal:  J Org Chem       Date:  2013-05-06       Impact factor: 4.354
  3 in total

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