Molecular structure design Monte-Carlo methods

Kollman PA (1998) Recent advances in structure-based ligand design using molecular mechanics and monte carlo methods, Pharm Res, 15 368-370... [Pg.329]

I J, J C Cole, J P M Lommerse, R S Rowland, R Taylor and M L Verdonk 1997. Isostar A Libraij )f Information about Nonbonded Interactions. Journal of Computer-Aided Molecular Design 11 525-531. g G, W C Guida and W C Still 1989. An Internal Coordinate Monte Carlo Method for Searching lonformational Space. Journal of the American Chemical Scociety 111 4379-4386. leld C and A J Collins 1980. Introduction to Multivariate Analysis. London, Chapman Hall, ig C-W, R M Cooke, A E I Proudfoot and T N C Wells 1995. The Three-dimensional Structure of 1 ANTES. Biochemistry 34 9307-9314. [Pg.522]

Genetic algorithms and Monte Carlo methods are commonly used as optimizers for inverse molecular design in discrete molecular structure space of chemically representable candidates. [Pg.2]

At the same time computational methods based on the molecular mechanics, molecular dynamics (MD), Monte Carlo (MC) and ab initio methods evolved to the high level of predictive capability, accelerating development of new materials with designed properties. For the multicomponent and multiphase systems (e.g., nanocomposites, blends, composites with properties adjusted by incorporation of intercalants or compatibilizers) the most promising is the hierarchical multi-scale molecular modeling (MSMM). Thus, while such molecular simulations as MD or MC efficiently analyze the molecular structure at 0.1-10 nm, MSMM,... [Pg.51]

The role of special catalysts is played by well known Keggin heteropoly acids. The catalysts of a regular structure (zeolites, clays and heteropoly acids) as well as mechanism of the reactions in them, can be designed and investigated by means of the Monte Carlo, molecular dynamics and quantum mechanics methods... [Pg.24]