Generalized linear response approximation in discrete methods
A generalization of the linear response approximation for the representation of solvent effects is presented. This method allows a simple, fast procedure for calculating the electrostatic component of the free energy of solvation. This strategy has the advantage that polarization contributions are i...
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| Published in: | Chemical physics letters Vol. 265; no. 3; pp. 473 - 480 |
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| Main Authors: | , |
| Format: | Journal Article |
| Language: | English |
| Published: |
Elsevier B.V
07-02-1997
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| Online Access: | Get full text |
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| Summary: | A generalization of the linear response approximation for the representation of solvent effects is presented. This method allows a simple, fast procedure for calculating the electrostatic component of the free energy of solvation. This strategy has the advantage that polarization contributions are implicity incorporated in the evaluation of the electrostatic free energy of solvation. The procedure, which is designed to be used in conjunction with classical discrete methods (Monte Carlo or molecular dynamics), is a promising alternative to more expensive techniques based on statistical mechanical algorithms, like free energy perturbation or thermodynamic integration. |
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| ISSN: | 0009-2614 1873-4448 |
| DOI: | 10.1016/S0009-2614(96)01429-7 |