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《CHEMICAL RESEARCH AND APPLICATION》 1998-01
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PROGRESS IN MOLECULAR FORCE FIELD

Ren Yi Yang Jie Wu Deyin Li Zerong Tian Anmin (Department of Chemistry,Sichuan Union University 610064) Huai Sun S.T.Mumby (MSI Technologies,Inc.,San Deigo,Calfornia 92121,U.S.A.)  
Molecular mechanics(MM) is a computational methods that is now routinely used by chemists.In contrast to ab intio and semi empirical quantum mechanical calculation methods,MM can save significant calculation time for large molecules.For the most part,the discrepancies between experimental and calculated molecular geometries by MM are within experimental error.So,MM is the effctive and practical theoretical appraoch to many biochemical system.The core of MM is molecular force field.In this review,the quantum mechanics background of the molecular force field,the relationship of molecular force field and spectroscopic force field,the general forms of molecular force field,determining of the molecular force field parameters,several well known molecular force fields have been introduced.Close attention have also been paid to the derivation of quantum mechanical force field,the new trends in molecular force field as well as the importance and function of molecular potential energy.
【Fund】: 国家自然科学基金 国家教委博士点基金
【CateGory Index】: O641.121
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