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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| Published in | Biochemical and biophysical research communications Vol. 126; no. 1; pp. 247 - 253 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
San Diego, CA
Elsevier Inc
01.01.1985
Elsevier |
| Subjects | |
| Online Access | Get full text |
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| Abstract | 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. |
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| AbstractList | 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. |
| Author | Olatunji, O.L. Premilat, S. |
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| Cites_doi | 10.1021/j100475a014 10.1063/1.435308 10.1080/00268977500101341 10.1021/ma00132a009 10.1021/ja00481a006 10.1017/S0033583500002936 10.1063/1.1749327 10.1016/0006-291X(77)91133-0 10.1038/272222a0 10.1063/1.434427 10.1021/ja00342a059 10.1021/j100440a015 10.1063/1.1699114 10.1063/1.437833 |
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| References | Ben-Naim (BIB3) 1980 Friedman (BIB13) 1975; 29 Pratt, Chandler (BIB8) 1977; 67 Orchard, Tan, Hopfinger (BIB15) 1984; 17 Nemethy, Scheraga (BIB1) 1977; 10 Greenberg, Barry, Marshall (BIB7) 1978; 100 Hopfinger (BIB5) 1973 Wipff, Dearing, Weiner, Blaney, Kollman (BIB16) 1983; 105 Hagler, Moult (BIB17) 1978; 272 Warshel (BIB2) 1979; 83 Scheraga (BIB9) 1968; 6 Bernal, Fowler (BIB10) 1933; 1 Premilat, Maigret (BIB21) 1980; 84 Demonte (BIB18) 1984 Metropolis, Rosembluth, Rosembluth, Teller, Teller (BIB12) 1953; 21 Hopfinger (BIB6) 1974 Richards, Elliot (BIB4) 1983 Fournie-Zaluski, Prange, Pascard, Roques (BIB19) 1977; 79 Berendsen, Postma, Van Gunsteren, Herman (BIB11) 1981 Premilat, Maigret (BIB20) 1977; 66 Chan, Mitchell, Ninham (BIB14) 1978; 70 Premilat (10.1016/0006-291X(85)90598-4_BIB21) 1980; 84 Wipff (10.1016/0006-291X(85)90598-4_BIB16) 1983; 105 Hopfinger (10.1016/0006-291X(85)90598-4_BIB6) 1974 Metropolis (10.1016/0006-291X(85)90598-4_BIB12) 1953; 21 Chan (10.1016/0006-291X(85)90598-4_BIB14) 1978; 70 Pratt (10.1016/0006-291X(85)90598-4_BIB8) 1977; 67 Warshel (10.1016/0006-291X(85)90598-4_BIB2) 1979; 83 Premilat (10.1016/0006-291X(85)90598-4_BIB20) 1977; 66 Fournie-Zaluski (10.1016/0006-291X(85)90598-4_BIB19) 1977; 79 Richards (10.1016/0006-291X(85)90598-4_BIB4) 1983 Nemethy (10.1016/0006-291X(85)90598-4_BIB1) 1977; 10 Scheraga (10.1016/0006-291X(85)90598-4_BIB9) 1968; 6 Friedman (10.1016/0006-291X(85)90598-4_BIB13) 1975; 29 Orchard (10.1016/0006-291X(85)90598-4_BIB15) 1984; 17 Berendsen (10.1016/0006-291X(85)90598-4_BIB11) 1981 Demonte (10.1016/0006-291X(85)90598-4_BIB18) 1984 Greenberg (10.1016/0006-291X(85)90598-4_BIB7) 1978; 100 Bernal (10.1016/0006-291X(85)90598-4_BIB10) 1933; 1 Ben-Naim (10.1016/0006-291X(85)90598-4_BIB3) 1980 Hopfinger (10.1016/0006-291X(85)90598-4_BIB5) 1973 Hagler (10.1016/0006-291X(85)90598-4_BIB17) 1978; 272 |
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| SubjectTerms | Applied sciences electrostatic properties Exact sciences and technology hydration Mathematics Models, Chemical Monte Carlo Method Oligopeptides Other techniques and industries Protein Conformation proteins Water |
| Title | A screened electrostatic potential model of hydration for conformational analysis of biomolecules |
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