A screened electrostatic potential model of hydration for conformational analysis of biomolecules

A screened electrostatic potential model of hydration which could avoid the time consuming Monte-Carlo procedures is derived from the study of the dielectric effect of a water molecule in the vicinity of two charges. It is shown that the molecular dielectric constant depends on the distance, sizes a...

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Bibliographic Details
Published inBiochemical and biophysical research communications Vol. 126; no. 1; pp. 247 - 253
Main Authors Olatunji, O.L., Premilat, S.
Format Journal Article
LanguageEnglish
Published San Diego, CA Elsevier Inc 01.01.1985
Elsevier
Subjects
Applied sciences
electrostatic properties
Exact sciences and technology
hydration
Mathematics
Models, Chemical
Monte Carlo Method
Oligopeptides
Other techniques and industries
Protein Conformation
proteins
Water
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Summary:A screened electrostatic potential model of hydration which could avoid the time consuming Monte-Carlo procedures is derived from the study of the dielectric effect of a water molecule in the vicinity of two charges. It is shown that the molecular dielectric constant depends on the distance, sizes and signs of the interacting charges. The model is used to evaluate the hydration energy of the tetrapeptide (TYR-GLY-GLY-PHE) conformations. Results are in good agreement with Monte-Carlo calculations.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:0006-291X
1090-2104
DOI:10.1016/0006-291X(85)90598-4