The DOI matches its Crossref record; 41 of the 41 references it cites were found in a registry or an index.
Hybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry
Abstract
ADVERTISEMENT RETURN TO ISSUEPREVArticleHybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic ChemistryJiali GaoView Author Information Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260 Cite this: Acc. Chem. Res. 1996, 29, 6, 298–305Publication Date (Web):June 13, 1996Publication History Received13 November 1995Published online13 June 1996Published inissue 13 June 1996https://pubs.acs.org/doi/10.1021/ar950140rhttps://doi.org/10.1021/ar950140rresearch-articleACS PublicationsCopyright © 1996 American Chemical SocietyRequest reuse permissionsArticle Views2012Altmetric-Citations471LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Chemical calculations,Free energy,QM/MM,Solution chemistry,Solvents Get e-Alerts
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Comparison of simple potential functions for simulating liquid water
Jorgensen, W. L., Chandrasekhar, J., Madura, J. D., Impey, R. W., & Klein, M. L. (1983) · The Journal of Chemical Physics · doi:10.1063/1.445869 · Cited by 41,298
CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
Brooks, B. R., Bruccoleri, R. E., Olafson, B. D., States, D. J., Swaminathan, S., & Karplus, M. (1983) · Journal of Computational Chemistry · doi:10.1002/jcc.540040211 · Cited by 14,944
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
Cornell, W. D., Cieplak, P., Bayly, C. I., Gould, I. R., Merz, K. M., Ferguson, D. M., Spellmeyer, D. C., Fox, T., Caldwell, J. W., & Kollman, P. A. (1995) · Journal of the American Chemical Society · doi:10.1021/ja00124a002 · Cited by 13,103
Dewar, M. J. S., Zoebisch, E. G., Healy, E. F., & Stewart, J. J. P. (1985) · Journal of the American Chemical Society · doi:10.1021/ja00299a024 · Cited by 13,074
Density-functional theory of atoms and molecules
Patterson, J. D. (1989) · Annals of Nuclear Energy · doi:10.1016/0306-4549(89)90016-9 · Cited by 12,545
Solvents and Solvent Effects in Organic Chemistry
Reichardt, C. (2002) · Wiley eBooks · doi:10.1002/3527601791 · Cited by 5,789
Tomasi, J., & Persico, M. (1994) · Chemical Reviews · doi:10.1021/cr00031a013 · Cited by 5,503
Jorgensen, W. L., & Tirado-Rives, J. (1988) · Journal of the American Chemical Society · doi:10.1021/ja00214a001 · Cited by 4,997
Warshel, A., & Levitt, M. (1976) · Journal of Molecular Biology · doi:10.1016/0022-2836(76)90311-9 · Cited by 4,479
Optimization of parameters for semiempirical methods II. Applications
Stewart, J. J. P. (1989) · Journal of Computational Chemistry · doi:10.1002/jcc.540100209 · Cited by 3,748
High-Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases
Zwanzig, R. W. (1954) · The Journal of Chemical Physics · doi:10.1063/1.1740409 · Cited by 3,066
L.R. (1966) · Nuclear Physics · doi:10.1016/0029-5582(66)90509-8 · Cited by 2,489
A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
Field, M. J., Bash, P. A., & Karplus, M. (1990) · Journal of Computational Chemistry · doi:10.1002/jcc.540110605 · Cited by 2,466
Free energy calculations: Applications to chemical and biochemical phenomena
Kollman, P. (1993) · Chemical Reviews · doi:10.1021/cr00023a004 · Cited by 2,101
Widmark, P.-O., Malmqvist, P.-�., & Roos, B. O. (1990) · Theoretica Chimica Acta · doi:10.1007/bf01120130 · Cited by 1,972
Hydrophobic acceleration of Diels-Alder reactions
Rideout, D. C., & Breslow, R. (1980) · Journal of the American Chemical Society · doi:10.1021/ja00546a048 · Cited by 1,540
Dynamics of Proteins and Nucleic Acids
McCammon, J. A., & Harvey, S. C. (1987) · Cambridge University Press eBooks · doi:10.1017/cbo9781139167864 · Cited by 1,243
Computer Modeling of Chemical Reactions in Enzymes and Solutions
Warshel, A. (1991) · Medical Entomology and Zoology · Cited by 1,128
Solvation thermodynamics of nonionic solutes
Ben-Naim, A., & Marcus, Y. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447824 · Cited by 986
Affinities of amino acid side chains for solvent water
Wolfenden, R., Andersson, L., Cullis, P. M., & Southgate, C. C. B. (1981) · Biochemistry · doi:10.1021/bi00507a030 · Cited by 865
Åqvist, J., & Warshel, A. (1993) · Chemical Reviews · doi:10.1021/cr00023a010 · Cited by 823
Frozen density functional approach for ab initio calculations of solvated molecules
Wesolowski, T. A., & Warshel, A. (1993) · The Journal of Physical Chemistry · doi:10.1021/j100132a040 · Cited by 797
Warshel, A., & Karplus, M. (1972) · Journal of the American Chemical Society · doi:10.1021/ja00771a014 · Cited by 751
Hagler, A. T., Huler, E., & Lifson, S. (1974) · Journal of the American Chemical Society · doi:10.1021/ja00824a004 · Cited by 670
A Priori Evaluation of Aqueous Polarization Effects through Monte Carlo QM-MM Simulations
Gao, J., & Xia, X. (1992) · Science · doi:10.1126/science.1411573 · Cited by 576
Self-citationAM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution
Cramer, C. J., & Truhlar, D. G. (1992) · Journal of Computer-Aided Molecular Design · doi:10.1007/bf00126219 · Cited by 328
Bash, P. A., Field, M. J., & Karplus, M. (1987) · Journal of the American Chemical Society · doi:10.1021/ja00260a028 · Cited by 322
Gao, J. (1992) · The Journal of Physical Chemistry · doi:10.1021/j100181a009 · Cited by 204
Self-citationEffects of hydration on the Claisen rearrangement of allyl vinyl ether from computer simulations
Severance, D. L., & Jorgensen, W. L. (1992) · Journal of the American Chemical Society · doi:10.1021/ja00053a046 · Cited by 186
A Polarizable Intermolecular Potential Function for Simulation of Liquid Alcohols
Gao, J., Habibollazadeh, D., & Shao, L. (1995) · The Journal of Physical Chemistry · doi:10.1021/j100044a039 · Cited by 175
Self-citationAnalysis of solvent effects on the Menshutkin reaction
Solà, M., Lledós, A., Duran, M., Bertrán, J., & Abboud, J. ‐. M. (1991) · Journal of the American Chemical Society · doi:10.1021/ja00008a013 · Cited by 143
A two-dimensional energy surface for a type II SN2 reaction in aqueous solution
Gao, J., & Xia, X. (1993) · Journal of the American Chemical Society · doi:10.1021/ja00074a036 · Cited by 117
Self-citationStructure and Reactivity in Aqueous Solution
Cramer, C. J., & Truhlar, D. G. (1994) · ACS symposium series · doi:10.1021/bk-1994-0568 · Cited by 110
Gao, J. (1993) · Journal of the American Chemical Society · doi:10.1021/ja00060a047 · Cited by 110
Self-citationInvestigation of solvent effects on pericyclic reactions by computer simulations
Jorgensen, W. L., Blake, J. F., Lim, D., & Severance, D. L. (1994) · Journal of the Chemical Society Faraday Transactions · doi:10.1039/ft9949001727 · Cited by 99
What causes aqueous acceleration of the Claisen rearrangement?
Cramer, C. J., & Truhlar, D. G. (1992) · Journal of the American Chemical Society · doi:10.1021/ja00049a007 · Cited by 92
A priori computation of a solvent-enhanced SN2 reaction profile in water: the Menshutkin reaction
Gao, J. (1991) · Journal of the American Chemical Society · doi:10.1021/ja00020a070 · Cited by 91
Self-citationGao, J. (1994) · Journal of the American Chemical Society · doi:10.1021/ja00083a049 · Cited by 82
Self-citationPolarization of the nucleic acid bases in aqueous solution
Cramer, C. J., & Truhlar, D. G. (1992) · Chemical Physics Letters · doi:10.1016/0009-2614(92)90051-n · Cited by 67
Theoretical assessments of the basicity and nucleophilicity of carboxylate syn and anti lone pairs
Li, Y., & Houk, K. N. (1989) · Journal of the American Chemical Society · doi:10.1021/ja00194a059 · Cited by 45
The hydration and solvent polarization effects of nucleotide bases
Gao, J. (1994) · Biophysical Chemistry · doi:10.1016/0301-4622(94)00046-8 · Cited by 43
Self-citation
Cited by
CHARMM: The biomolecular simulation program
Brooks, B. R., Brooks, C. L., Mackerell, A. D., Nilsson, L., Petrella, R. J., Roux, B., Won, Y., Archontis, G., Bartels, C., Boresch, S., et al. (2009) · Journal of Computational Chemistry · doi:10.1002/jcc.21287 · Cited by 8,939
Self-citationQM/MM Methods for Biomolecular Systems
Senn, H. M., & Thiel, W. (2009) · Angewandte Chemie International Edition · doi:10.1002/anie.200802019 · Cited by 2,684
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
Cramer, C. J., & Truhlar, D. G. (1999) · Chemical Reviews · doi:10.1021/cr960149m · Cited by 2,308
Massova, I., & Kollman, P. A. (2000) · Perspectives in Drug Discovery and Design · doi:10.1023/a:1008763014207 · Cited by 1,015
Q UANTUM M ECHANICAL M ETHODS FOR E NZYME K INETICS
Gao, J., & Truhlar, D. G. (2002) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.53.091301.150114 · Cited by 733
Self-citation
Metadata
- Authors
- Gao, J.
- Venue
- Accounts of Chemical Research
- Publisher
- American Chemical Society (ACS)
- Published
- 1996-06-13
- Volume
- 29
- Issue
- 6
- Pages
- 298-305
- ISSN
- 0001-4842 (ISSN-L)
- 1520-4898
- OpenAlex
- W2089989221
- Cited by
- 517
- References
- 41
- FWCI
- 10.56
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
