2000
DOI: 10.1002/(sici)1096-987x(20000415)21:5<340::aid-jcc2>3.0.co;2-m
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Universal solvation model based on conductor-like screening model

Abstract: Atomic surface tensions are parameterized for use with solvation models in which the electrostatic part of the calculation is based on the conductor‐like screening model (COSMO) and the semiempirical molecular orbital methods AM1, PM3, and MNDO/d. The convergence of the calculated polarization free energies with respect to the numerical parameters of the electrostatic calculations is first examined. The accuracy and precision of the calculated values are improved significantly by adjusting two parameters that … Show more

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Cited by 59 publications
(71 citation statements)
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“…This model relies on an electrostatic variational principle that is exact for a conductor, and with certain corrections, provides useful, approximate results for many solvents over a broad range of dielectric constants 202204…”
Section: Atomic Potential Energy Functionmentioning
confidence: 99%
“…This model relies on an electrostatic variational principle that is exact for a conductor, and with certain corrections, provides useful, approximate results for many solvents over a broad range of dielectric constants 202204…”
Section: Atomic Potential Energy Functionmentioning
confidence: 99%
“…Therefore, as this sub-system may be solvated by others molecules, it is wise to include the solvent effects in the calculation of the wave function and properties. Two procedures are delineated to accomplish this task: (i) implicit solvent models such as the ones implemented by Thrular and Cramer; 43 (ii) using sparkles atoms included in the MOPAC Hamiltonian, that is, replacing nearby solvent atoms by point charges whose values can be calculated using the charge models proposed by Truhlar and Cramer. 44 These alternatives are being implemented but were not used in the present calculation.…”
Section: The Interaction Between Quantum and Classical Sub-systemsmentioning
confidence: 99%
“…The most popular models for screening energy calculations are the Generalized Born model (GB), [16][17][18][19][20][21] the Poisson-Boltzmann (PB) model, 14,15 and the conductor-like models (COSMO). [22][23][24] Although these models have a somewhat different theoretical basis, after appropriate parametrization, the electrostatic solvation effect can be well represented by each of these models and be applied in molecular docking, binding free energy calculations and protein folding studies. [25][26][27][28][29][30][31][32][33][34] One problem of those methods is that they are charge dependent, and the parameters developed with one charge method may not be transferable to others.…”
Section: Introductionmentioning
confidence: 99%