ArticleThe Journal of chemical physics2008
An efficient implementation for determining volume polarization in self-consistent reaction field theory.
Article in The Journal of chemical physics, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Reaction Pathway and Free Energy Barrier for Urea Elimination in Aqueous Solution.Chemical physics letters · 2015Article
- Modeling in vitro inhibition of butyrylcholinesterase using molecular docking, multi-linear regression and artificial neural network approaches.Bioorganic & medicinal chemistry · 2014Article
- Reaction pathways and free energy profiles for spontaneous hydrolysis of urea and tetramethylurea: unexpected substituent effects.Organic & biomolecular chemistry · 2013Article
- Acylglucuronide in alkaline conditions: migration vs. hydrolysis.Journal of molecular modeling · 2013Article
- An implicit solvent model for SCC-DFTB with Charge-Dependent Radii.Journal of chemical theory and computation · 2010Article
- Structural assignment of 6-oxy purine derivatives through computational modeling, synthesis, X-ray diffraction, and spectroscopic analysis.The journal of physical chemistry. B · 2010Article
- Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell.Journal of chemical theory and computation · 2010Article
- First-Principles Determination of Molecular Conformations of Indolizidine (-)-235B' in Solution.Theoretical chemistry accounts · 2009Article
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2 authors.
Funding
Abstract
An efficient algorithm of the surface and volume polarization for electrostatics (SVPE) method in self-consistent reaction field (SCRF) theory, denoted by SV(1)PE, has been proposed to simulate direct volume polarization potential with a single layer of point charges outside the solute cavity while the indirect effects of volume polarization on surface polarization are still simulated with multiple layers of point charges. The free energies of solvation calculated using the SV(1)PE algorithm (implemented in GAUSSIAN03) reproduce the corresponding values calculated using the standard SVPE implementation within an error of only approximately 0.1% when the solute cavity is defined by the standard 0.001e/a(0) (3) solute charge isodensity contour. The SV(1)PE results are much less sensitive to the used cavity size in comparison with the well-established surface and simulated volume polarization for electrostatics [SS(V)PE] method which simulates volume polarization through an additional surface charge distribution on the cavity surface. The SCRF calculations using the SV(1)PE method are more efficient than those using the original SVPE method.
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