Validation of two conformational searching methods applied to sucrose: simulation of NMR and chiro-optical data

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• 作者：Casset ; Florence ; Imberty ; Anne ; du Penhoat ; Catherine Hervé ; Koca ; Jaroslav ; Pé ; rez ; Serge
• 关键词：Sucrose ; Molecular modeling ; Nuclear overhauser effect
• 刊名：Journal of Molecular Structure: THEOCHEM
• 出版年：1997
• 出版时间：May 26, 1997
• 年：1997
• 卷：395-396
• 期：1-3
• 页码：211-224
• 全文大小：1022 K

文摘

The potential energy hypersurface of sucrose has been examined by molecular mechanics calculations (MM3(92)) interfaced with two different algorithms for conformational searching. The first uses the systematic grid-search approach. The second algorithm, which has a lower CPU requirement, is the so-called CICADA procedure (Channels In Conformational space Analyzed by Driver Approach). This method drrives selected torsional angles to explore the low-energy regions and permits full geometry relaxation.