Crystal Structure Prediction of 5′-GMP

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Abstract The crystal structure prediction of 5′-GMP was performed using Polymorph in Cerius~2.A fast and reliable Monte Carlo simulated annealing process(MC-SA) was used to search for probable crystal packing alternatives on lattice energy hyper-surface;Optionally,these potential structures were clustered into unique groups based on packing similarity.The geometry of each unique structure was optimized with respect to all degrees of freedom or with rigid body constraints where the relative distance between a group of atoms are fixed;the optimized structures were clustered again to remove duplicates;the final structures were ranked according to lattice energy.Finally,the most likely stable space group of 5′-GMP was found to be P2_12_12_1.

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Received 2008-07-15; published 2008-07-15

Cite this article:

LIU Mei,WEI Hong-yuan.Crystal Structure Prediction of 5′-GMP[J] Chemcial Industry and Engineering, 2008,V25(4): 340-343

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