Computational Enzymology: Promises and Challenges
- Resource Type
- Conference
- Authors
- Lamoureux, Guillaume
- Source
- 2008 22nd International Symposium on High Performance Computing Systems and Applications High Performance Computing Systems and Applications, 2008. HPCS 2008. 22nd International Symposium on. :18-18 Jun, 2008
- Subject
- Computing and Processing
High performance computing
Biochemistry
Computer applications
Chemistry
Decoding
Computational modeling
Zinc
Proteins
computational enzymology
protein structure-function relationships
zinc enzymes
transport proteins
- Language
- ISSN
- 1550-5243
2378-2099
With the steady increase of computing power, it will soon become conceivable to decode the function of an enzyme strictly from its molecular structure. To realize this ambitious goal, progress has to be made on two fronts: (1) the realism of the molecular models used in the simulations and (2) the speed at which these models can be computed. I will discuss aspects of these two problems with work on zinc enzymes and on ammonium transport proteins.