S.4. Macromolecular structure analysis
Marc C. Nicklaus, Ph.D., heads the Computer-Aided Drug Design (CADD) Group at the Center for Cancer Research, National Cancer Institute (NCI), part of the U.S. National Institutes of Health (NIH).
Dr. Nicklaus’s group is located in the Chemical Biology Laboratory at NCI-Frederick, Frederick, Maryland 21702, United States.
Successful structure based drug discovery is dependent upon accurate, protein:ligand structure determination and characterization.
We have developed methods to obtain accurate structures of active sites of proteins by a combination of experimental and quantum-mechanical (QM) methods.
Biomacromolecules (Proteins, DNA, RNA) are frequently described as aggregates of repeats as its polymeric structure suggests.