量子力学法、分子力学法、蒙特卡洛法和分子动力学法是4种常用的分子模拟技术。本文重点综述了分子模拟技术在小分子免疫检测方法研究中的应用，分子模拟技术能够更好地研究抗原抗体反应中的分子间作用力，促进抗原抗体反应识别机制研究的深入进行，能够解释抗体的交叉反应率，从而能应用于提高抗体宽谱性提高的研究。

In this article, several molecular modeling methods were systematically reviewed including quantum mechanics method, molecular mechanics method, Monte Carlo method and molecular dynamics method. The application of molecular modeling technique in the study of the small molecular immunity examination methods was explored. It was found that molecular modeling could enhance the intermolecular action between antigen and antibody well, advanced the research of the recognition mechanism of immunoreaction was advanced, and improve broad specificity of antibody.

国家“863”计划（2006AA10Z447）、国家自然科学基金（20877029）和粤港关键领域重点突破招标项目（2006A25005002）