关键词: 分子力学, 分子图形法, 构象分析

Abstract: The aim of different physical chemical methods,both theoretical and experimental,is to correlate and underetand the macroscopic behavior and properties of molecular systems from their microscopic structures and interactions.It is well-known that NMR is one of the best methods to study the molecular conformtion in liquid state.However,molecular modeling is also one of the most effective way to interpret experimental data,forecast future results and understand the site of interaction of complex compounds.Computcr technology causes the two mentioned branches of science join together,giving the NMR results in a more direct and intuitive form of representation.It gives the results more theoretically reliable.In commemoration of the 50th annivereary of discovery of NMR signal in bulk materials,the present paper will covera brief introduction to this interdisciplinary field,including the applications and outlook of force field methods,semiempirical and ab initio quantum chemical calculations,molecular graphics display,NMR J coupling constants and NOE enhancement in the conformational analysis of molecular systems in solution.

Key words: Molecular mechanics, Molecular graphics, Confomational analysis