Quantitative structure-activity relationships molecular/quantum mechanics computer

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... [Pg.367]

Over 80% of the listings in Table 2 use a quantum mechanical approach to molecular modeling. None of the top ranking articles in Table 2 (or 1) deals directly with quantitative structure-activity relationships (QSAR), computer graphics, or computer-assisted molecular design (CAMD). ... [Pg.469]

New applications, new methodologies, and new perspectives are offered in this second volume. We have arranged the contributions as follows. First are four chapters dealing with conformational analysis, molecular mechanics, and molecular dynamics. Following these are four chapters on quantum mechanically oriented topics and two chapters on quantitative structure-activity relationships (QSAR). Lastly, an essay focusing on pivotal papers and trends in the computational chemistry literature and an updated appendix on software for molecular modeling are presented. [Pg.531]