We present an algorithm to find fragments in a set of molecules that help to discriminate between different classes of, for instance, activity in a drug discovery context. Instea...
Molecular Computation (MC) is massively parallel computation where data is stored and processed within objects of molecular size. Biomolecular Computation (BMC) is MC using biotec...
: Molecular dynamics simulation based on discrete event simulation (DMD) is emerging as an alternative to time-step driven molecular dynamics (MD). DMD uses simplified discretized ...
A detailed implementation of the Tabu Search (TS) algorithm for computer-aided molecular design (CAMD) of transition metal catalysts is presented in this paper. Previous CAMD rese...
Bao Lin, Sunitha Chavali, Kyle V. Camarda, David C...
The Molecular Biology Database Collection represents an effort geared at making molecular biology database resources more accessible to biologists. This online resource, available...