Literature DB >> 7738602

Extended electron distributions applied to the molecular mechanics of some intermolecular interactions.

J G Vinter1.   

Abstract

Extended electron distributions (XEDs) have been added to the molecular mechanics Coulombic term and applied to a selection of intermolecular interactions. The results from this approach have been compared with the commonly used atom-centred charges and more rigorous AM1-derived natural atom orbital point densities. The use of XEDs generally improves the simulation of experimental and ab initio results over the other two charge allocations and corrects geometries in those cases for which the others yield wrong results.

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Year:  1994        PMID： 7738602     DOI： 10.1007/bf00124013

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


  4 in total

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4.  Charge calculations in molecular mechanics 7: application to polar pi systems incorporating nitro, cyano, amino, C=S and thio substituents.

Authors:  R J Abraham; P E Smith
Journal:  J Comput Aided Mol Des       Date:  1989-06       Impact factor: 3.686
  4 in total
  23 in total

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Authors:  J G Vinter
Journal:  J Comput Aided Mol Des       Date:  1996-10       Impact factor: 3.686

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