Drug target interaction energies by the kernel energy method in aminoglycoside drugs and ribosomal A site RNA targets.

ABSTRACT: It is possible to use the full power of ab initio quantum mechanics in application to the interaction of drugs and their molecular targets. This idea had barely been realized until recently, because of the well known growth in computational difficulty of the use of quantum mechanics, with the number of atoms in the molecule to be studied. Because the biochemical molecules of medicinal chemistry are so often large, containing thousands or even tens of thousands of atoms, the computational difficulty of the full quantum problem had been prohibitive. Two things have happened, however, that change this perspective: (i) the advances of parallel supercomputers, and (ii) the discovery of a quantum formalism called quantum crystallography and the use of quantum kernels, a method that is well suite

SUBMITTER: Huang L 

PROVIDER: S-EPMC1838590 | biostudies-literature | 2007 Mar

REPOSITORIES: biostudies-literature