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Digitale Medien

The electrostatic molecular potential of yeast tRNAPhe. III. The molecular potential and the steric acessibility associated with the phosphate groups (1980)

Lavery, Richard ; Pullman, Alberte ; Pullman, Bernard

Springer

Theoretical chemistry accounts 57 (1980), S. 233-243

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ISSN: 1432-2234

Schlagwort(e): Electrostatic potential ; Steric accessibility ; Phosphate groups ; tRNA

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract The molecular electrostatic potential of yeast tRNAPhe is calculated at sites bridging the anionic oxygens of each of the 76 phosphate groups of the molecule. A quantitative measure of the steric accessibility of the anionic oxygens of the phosphates toward a spherical cation is presented. Both the resulting potentials and accessibilities are discussed in terms of the molecular and electronic structure of tRNA.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00554104

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Digitale Medien

The effect of screening the electrostatic potentials of reactive sites within B-DNA by metal cations (1980)

Cauchy, Didier ; Lavery, Richard ; Pullman, Bernard

Springer

Theoretical chemistry accounts 57 (1980), S. 323-327

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ISSN: 1432-2234

Schlagwort(e): Screening of DNA ; Magnesium ions ; Electrostatic potential

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract The effect of screening the backbone phosphates by Mg2+ ions, in various ways, on the negative electrostatic potential minima associated with the nucleic acid bases in B-DNA is investigated. The results are compared to screening by Na+ ions and to the corresponding potential minima in unscreened B-DNA.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00552744

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Digitale Medien

The calculation of molecular electrostatic potential from a multipole expansion based on localized orbitals and developed at their centroids: Accuracy and applicability for macromolecular computations (1982)

Etchebest, Catherine ; Lavery, Richard ; Pullman, Alberte

Springer

Theoretical chemistry accounts 62 (1982), S. 17-28

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ISSN: 1432-2234

Schlagwort(e): Molecular electrostatic potential ; Multipole expansion ; Localized orbitals ; Molecular conformation

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract An improvement of a multipole expansion based on localized orbitals and termed LMTP is presented and its ability to generate accurate electrostatic potentials is demonstrated. The possibilities of using this expansion in studying the potential of different conformational states of a molecule without the necessity of recalculating its molecular wavefunction is described and the construction of macromolecular potentials by the superposition of the potentials of subunits is reconsidered.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00551050

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Digitale Medien

The electrostatic field of B-DNA (1982)

Lavery, Richard ; Pullman, Alberte ; Pullman, Bernard

Springer

Theoretical chemistry accounts 62 (1982), S. 93-106

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ISSN: 1432-2234

Schlagwort(e): B-DNA ; Electrostatic potential ; Electrostatic field

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract The electrostatic field associated with one complete turn of B-DNA is presented. Two base sequences poly (dG) · poly (dC) and poly (dA) · poly (dT) are studied and the effects of sodium counterions bound to the nucleic acid are investigated. The contrasts between the electrostatic potential and the electrostatic field of the macromolecules are discussed and the possible applications of the field are considered.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00581476

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