. 2009 Apr 21;42(4):489-92; discussion 493-7.
doi: 10.1021/ar800187p.
On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling"
Affiliations
- PMID: 19222200
- DOI: 10.1021/ar800187p
Item in Clipboard
On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling"
Acc Chem Res.
.
Abstract
In a recent Account, Cramer and Truhlar presented a comparison between the SM8 method and standard versions of other continuum solvation models implemented in widely available quantum mechanical programs. In that Account, the SM8 model was found to lead to "considerably smaller errors for aqueous and nonaqueous free energies of solvation for neutrals, cations, and anions, with particularly good performance for nonaqueous data". Here, we demonstrate that competing solvation methods are indeed as accurate as the SM8 method, if they are applied with the same rigor.
Similar articles
-
Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.J Phys Chem B. 2009 May 7;113(18):6378-96. doi: 10.1021/jp810292n. J Phys Chem B. 2009. PMID: 19366259
-
Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges.J Chem Theory Comput. 2007 Nov;3(6):2011-33. doi: 10.1021/ct7001418. J Chem Theory Comput. 2007. PMID: 26636198
-
Performance of the IEF-MST solvation continuum model in a blind test prediction of hydration free energies.J Phys Chem B. 2009 Jul 9;113(27):9330-4. doi: 10.1021/jp903514u. J Phys Chem B. 2009. PMID: 19534454
-
Multiscale approaches and perspectives to modeling aqueous electrolytes and polyelectrolytes.Top Curr Chem. 2012;307:251-94. doi: 10.1007/128_2011_168. Top Curr Chem. 2012. PMID: 21630135 Review.
-
Solvation: how to obtain microscopic energies from partitioning and solvation experiments.Annu Rev Biophys Biomol Struct. 1997;26:425-59. doi: 10.1146/annurev.biophys.26.1.425. Annu Rev Biophys Biomol Struct. 1997. PMID: 9241426 Review.
Cited by
-
Molecular basis of intramolecular electron transfer in proteins during radical-mediated oxidations: computer simulation studies in model tyrosine-cysteine peptides in solution.Arch Biochem Biophys. 2012 Sep 1;525(1):82-91. doi: 10.1016/j.abb.2012.05.012. Epub 2012 May 26. Arch Biochem Biophys. 2012. PMID: 22640642 Free PMC article.
-
Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies.J Comput Aided Mol Des. 2010 Apr;24(4):281-91. doi: 10.1007/s10822-010-9331-y. Epub 2010 Mar 19. J Comput Aided Mol Des. 2010. PMID: 20300801
-
Molecular Understanding and Practical In Silico Catalyst Design in Computational Organocatalysis and Phase Transfer Catalysis-Challenges and Opportunities.Molecules. 2023 Feb 10;28(4):1715. doi: 10.3390/molecules28041715. Molecules. 2023. PMID: 36838703 Free PMC article. Review.
-
Theoretical studies of homogeneous catalysts mimicking nitrogenase.Molecules. 2011 Jan 10;16(1):442-65. doi: 10.3390/molecules16010442. Molecules. 2011. PMID: 21221062 Free PMC article. Review.
-
High-Throughput Screening of Molecule/Polymer Photocatalysts for the Hydrogen Evolution Reaction.ACS Catal. 2025 Apr 10;15(9):6690-6701. doi: 10.1021/acscatal.5c01785. eCollection 2025 May 2. ACS Catal. 2025. PMID: 40337364 Free PMC article.
MeSH terms
Substances
LinkOut - more resources
Full Text Sources
