On the evaluation of the solvent polarization apparent charges in the polarizable continuum model: A new formulation
- 1 January 1995
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 16 (1) , 20-30
- https://doi.org/10.1002/jcc.540160103
Abstract
No abstract availableKeywords
This publication has 63 references indexed in Scilit:
- Solvent effect theories: Quantum and classical formalisms and their applications in chemistry and biochemistryJournal of Mathematical Chemistry, 1992
- Computing the electric potential of biomolecules: Application of a new method of molecular surface triangulationJournal of Computational Chemistry, 1990
- Hydration phenomena, classical electrostatics, and the boundary element methodThe Journal of Physical Chemistry, 1990
- Ab initio self‐consistent field and potential‐dependent partial equalization of orbital electronegativity calculations of hydration properties of N‐acetyl‐N′‐methyl‐alanineamideBiopolymers, 1990
- The rigorous computation of the molecular electric potentialJournal of Computational Chemistry, 1988
- A simple method for the calculation of hydration enthalpies of polar molecules with arbitrary shapesThe Journal of Physical Chemistry, 1987
- A new method for computing the macromolecular electric potentialJournal of Molecular Biology, 1985
- Calculation of the electric potential in the active site cleft due to α-helix dipolesJournal of Molecular Biology, 1982
- Extension of the Kirkwood-Westheimer model of substituent effects to general shapes, charges, and polarizabilities. Application to the substituted bicyclo[2.2.2]octanesJournal of the American Chemical Society, 1978
- Calculation of the interaction energy of one molecule with its whole surrounding. I. Method and application to pure nonpolar compoundsThe Journal of Physical Chemistry, 1972