摘要

Molecular simulation is a computerized research approach based on strong calculated capacity. Molecular simulation is usually composed of quantum mechanics (QM) and molecular mechanics (MM), and it has been proved to be a useful tool in many research fields. Recently, as a highlight of multidisciplinary study, biosensor has attracted lots of researchers. Because of the growth of computational biologist research interest, a brief introduction of computer simulation theory at the molecular level and the simulation research findings on biomolecule adsorption, design, screening, as well as specific biological interaction principle and features, which are related to the biosensor development, have been showed and analyzed in this review. Development trend in this field is also discussed for biosensor innovation.