Computer modeling of molecular recognition: From host-guest chemistry to catalytic antibodies.

摘要

Molecular recognition is essential to life. At the basis of most biological processes lies the ability of molecules to recognize each other and to form well-defined complexes. Molecular recognition involves noncovalent associations. It can be very selective and involve strong binding of a guest to a given host. Well-known examples are catalysis of chemical reaction by enzymes, recognition of antigens by the immune system, and the actions of many drugs.;Fundamental to understanding molecular recognition is the ability to compute receptor-ligand binding affinities. In this thesis, I will describe a semi-empirical approach to the "binding" problem. I will report the studies of guest selectivities in self assembled molecular capsule. I will also present the results of detailed structure-based simulations of catalytic antibodies in order to gain insight into the molecular mechanisms of biological catalysis and of the immune response itself.