Application of Molecular Modeling to Biological Processes
Abstract
Detailed understanding of the molecular basis for biological processes is now available through computational modeling techniques. Advances in computational algorithms and technology allow applications to large biological macromolecules and permits the study of such problems as binding mechanisms, chemical reactivity, structural and conformational effects, and simulations of molecular motions. Recent crystallographic data provides access to detailed structural information that allows analysis and comparison of various computational techniques. Preliminary semiempirical studies on N- acetylneuraminic acid are presented as an example of computational studies on binding mechanisms. N-acetylneuraminic acid is a substituted carbohydrate, which is a recognition site for binding of proteins (i.e., cholera toxin). These calculations provide some insight into electronic effects on bin in a crystal complex and the effect of the molecular charge on hydrogen bonding the crystal complex. Computational chemistry, Computational biology, Molecular modeling.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 01, 1993
- Accession Number
- ADA272612
Entities
People
- Alfred H. Lowrey
- Charles Wick
- George R. Famini
Organizations
- Edgewood Chemical Biological Center