- Molecular recognition and docking algorithmsNatasja Brooijmans
Chemistry and Chemical Biology Graduate Program University of California San Francisco, San Francisco, California 94143 2240, USA
Annu Rev Biophys Biomol Struct 32:335-73. 2003..More recent applications of computational chemistry tools involve library design and database screening. Last, we summarize several critical methodological issues that must be addressed in future developments...
- Development and validation of a modular, extensible docking program: DOCK 5Demetri T Moustakas
Joint Graduate Program in Bioengineering, University of California, San Francisco, 600 16th Street, Genentech Hall, Box 2240, San Francisco, CA 94143, USA
J Comput Aided Mol Des 20:601-19. 2006..We point out that success rates could be improved through more advanced modeling of the receptor prior to docking and through improvement of the force field parameters, particularly for structures containing metal-based cofactors...
- Stability of macromolecular complexesNatasja Brooijmans
Graduate Program in Chemistry and Chemical Biology, University of California San Francisco, San Francisco, California 94143 0446, USA
Proteins 48:645-53. 2002..These results are consistent with the widespread observation that proteins have not evolved to maximize thermodynamic stability, but are only marginally stable...