Geometry in Molecular Modeling

Molecular model-building (conformational search) methods fall into two general classes systematic and random. - Systematic methods search all possible combinations of torsional angles, whereas random methods usually involve a Monte Carlo (with Metropolis sampling ) or molecular dynamics trajectory. Both approaches attempt to search large areas of conformational space and eventually converge on the desired conformation or structure. Dis- 

Reviews in Computational Chemistry, Volume V Kenny B. Lipkowitz and Donald B. Boyd, Editors VCH Publishers, Inc. New York, 1994 

A distance geometry program requires at least 2N N = number of atoms) words of memory, which until recently restricted the method s applicability to relatively small problems. Modern workstations speed and memory now easily satisfy the computational demands of distance geometry for structures up to about 2000 atoms. Several programs are now available that run on machines from small workstations to supercomputers. A.io-is 

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Blaney J M and J. S Dixon 1994. Distance Geometry in Molecular Modeling, In Lipkowitz K B and D E Boyd (Editors) Reviews in Computational Chemistry Volume 5. New York, VCH Publishers, pp. 299-335. 

Jeffrey M. Blaney and J. Scott Dixon, Distance Geometry in Molecular Modeling. 

Blaney JM, Dixon JS. Distance geometry in molecular modeling. In Lipkowitz KB, Boyd DB, eds. Reviews in Computational Chemistry. Vol. 5. New York, NY, USA VCH Verlagsgesellschaft mbH, 1994 299-335. 

B. Lambert and E. P. Mazzola, Nuclear Magnetic Resonarwe Spectroscopy, An Introduction to Principles, Applications, and Experimental Methods, Pearson Education, Upper Saddle River, NJ, 2004. (d) J. M. Blaney and J. S. Dixon, Distance Geometry in Molecular Modeling, Reviews in Computational Chemistry, Vol. 5, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley, New York, 1994, p. 299. 

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