Quantum quantitative structure activity

Fundamental Quantum Quantitative Structure-Activity Relationships Equation... 

Applied Sciences and Engineering (ECCOMAS 2000), CDROM edited by Facultat d ln-formatica de Barcelona (FIB)— Universitat Politecnica de Catalunya (UPC)—International Centre for Numerical Methods in Engineering (CIMNE) Barcelona, 2000, Computational Chemistry Section, Chapter 12. Quantum Quantitative Structure-Activity Relationships (QQSAR) A Comprehensive Discussion Based on Inward Matrix Products, Employed as a Tool to Find Approximate Solutions of Strictly Positive Linear Systems and Providing QSAR-Quantum Similarity Measures Connections. 

PW91 (Perdew, Wang 1991) a gradient corrected DFT method QCI (quadratic conhguration interaction) a correlated ah initio method QMC (quantum Monte Carlo) an explicitly correlated ah initio method QM/MM a technique in which orbital-based calculations and molecular mechanics calculations are combined into one calculation QSAR (quantitative structure-activity relationship) a technique for computing chemical properties, particularly as applied to biological activity QSPR (quantitative structure-property relationship) a technique for computing chemical properties... 

Basak, S. C., Gute, B. D., Grunwald, G. D. Relative effectiveness of topological, geometrical, and quantum chemical parameters in estimating mutagenicity of chemicals. In Quantitative Structure—Activity Relationships in Environmental Sciences VII, Chen, F., Schuurmann, G., Eds., SETAC Press, Pensacola, EL, 1998, pp. 245-261. 

Baeten, A., Tafazoli, M., Kirsch-Volders, M., and Geerlings, P. 1999. Use of the HSAB principle in quantitative structure-activity relationships in toxicological research Application to the genotoxicity of chlorinated hydrocarbons. Int. J. Quantum Chem. 74 351-355. 

Rogers, D. Hopfingee, A.J. Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships. J. Chem. Inf. Comput. Sci. 1994, 34, 854-866. Kubinyi, H. Variable selection in QSAR studies. 1. An evolutionary algorithm. Quantum Struct.-Act. Relat. 1994, 13, 285-294. 

Quantitative structure-activity relationships, HANSCH S CORRELATION ANALYSIS QUANTASOME QUANTUM... 

Zvinavashe, E. et al. (2006) Quantum chemistry based quantitative structure-activity relationships for modeling the (sub)acute toxicity of substituted mononitrobenzenes in aquatic systems. Environ. Toxicol. Chem., 25 (9), 2313-2321. 

Gruber, C. and Buh, V. (1989) Quantum mechanically calculated properties for the development of quantitative structure-activity relationships (QSARs). pfCa values of phenols and aromatic and aliphatic carboxylic acids. Chemosphere, 19, 1595-1609. 

Table 9 compiles books on molecular modeling. Again, this listing is somewhat arbitrary in the sense that many of these books could well have been placed in other categories. For instance, quantum mechanics is a way of modeling molecules. Most of the books in this section contain the word model or modeling in the title. Many of these books are broad in scope and contain more than one aspect of modeling, whether it be quantum mechanics, molecular simulations, quantitative structure-activity relationships (QSAR), and so on. 

Quantitative structure-activity (or property) relationships, 1, 2, 11, 18 Quantum mechanical/molecular mechanical methods, 7... 

Clare, B.W. (1994). Frontier Orbital Energies in Quantitative Structure-Activity Relationships A Comparison of Quantum Chemical Methods. Theor.Chim.Acta, 87,415-430. 

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