Literature DB >> 1403027

On the suitability of semiempirical calculations as sources of force field parameters.

C Alemán1, M Orozco.   

Abstract

The suitability of Dewar's Hamiltonians as a source of bonded force field parameters is explored from the comparison analysis between up to 270 semiempirically derived force field parameters and experimentally derived values reported in some of the most popular force fields. From the statistical analysis of the results, some general conclusions about the semiempirical parametrization are formulated.

Mesh：

Year:  1992        PMID： 1403027     DOI： 10.1007/bf00125943

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


  5 in total

Review 1.  Molecular dynamics simulations in biology.

Authors:  M Karplus; G A Petsko
Journal:  Nature       Date:  1990-10-18       Impact factor: 49.962

2.  A practical procedure for the determination of electrostatic charges of large molecules.

Authors:  M Orozco; F J Luque
Journal:  J Comput Aided Mol Des       Date:  1990-12       Impact factor: 3.686

3.  Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces.

Authors:  J R Maple; U Dinur; A T Hagler
Journal:  Proc Natl Acad Sci U S A       Date:  1988-08       Impact factor: 11.205

4.  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

5.  B-Z transition in methylated DNA. A quantum-chemical study.

Authors:  J J Van Lier; M T Smits; H M Buck
Journal:  Eur J Biochem       Date:  1983-04-15
  5 in total
  3 in total

1.  Force-field parametrization and molecular dynamics simulations of p-menthan-3,9-diols: a family of amphiphilic compounds derived from terpenoids.

Authors:  A M Namba; S León; G V da Silva; C Alemán
Journal:  J Comput Aided Mol Des       Date:  2001-03       Impact factor: 3.686

2.  PAPQMD parametrization of molecular systems with cyclopropyl rings: conformational study of homopeptides constituted by 1-aminocyclopropane-1-carboxylic acid.

Authors:  C Alemán; J Casanovas; S E Galembeck
Journal:  J Comput Aided Mol Des       Date:  1998-05       Impact factor: 3.686

3.  A quantum-mechanical study of the chain-length dependent stability of the extended and 3(10)-helix conformations in dehydroalanine oligopeptides.

Authors:  J Casanovas; C Alemán
Journal:  J Comput Aided Mol Des       Date:  1994-08       Impact factor: 3.686
  3 in total

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