Iterative Method for Finding Low-Energy Conformations Based on the Model of Overlapping Spheres: Application to Alkanes

Croatica Chemica Acta

Raos, Nenad¹ 

[1] Institute for Medical Research and Occupational Health, P.O. Box 291, HR-10001 Zagreb, Croatia

关键词: iterative method;    molecular mechanics;    excluded volume;    low-energy conformations;    model of overlapping spheres;    alkanes;   

DOI  :  

学科分类：化学（综合）

来源: Croatica Chemica Acta

【 摘 要 】

A new approximate function for estimation of conformational potential from the excluded volume inside the sphere centered at the geometrical centre of molecule (model of overlapping spheres) is proposed. The value of the function was...

【 授权许可】

Unknown