1932

Abstract

Computer modeling has been developed and widely applied in studying molecules of biological interest. The force field is the cornerstone of computer simulations, and many force fields have been developed and successfully applied in these simulations. Two interesting areas are () studying enzyme catalytic mechanisms using a combination of quantum mechanics and molecular mechanics, and () studying macromolecular dynamics and interactions using molecular dynamics (MD) and free energy (FE) calculation methods. Enzyme catalysis involves forming and breaking of covalent bonds and requires the use of quantum mechanics. Noncovalent interactions appear ubiquitously in biology, but here we confine ourselves to review only noncovalent interactions between protein and protein, protein and ligand, and protein and nucleic acids.

Loading

Article metrics loading...

/content/journals/10.1146/annurev.biophys.30.1.211
2001-06-01
2024-06-25
Loading full text...

Full text loading...

/content/journals/10.1146/annurev.biophys.30.1.211
Loading
/content/journals/10.1146/annurev.biophys.30.1.211
Loading

Data & Media loading...

  • Article Type: Review Article
This is a required field
Please enter a valid email address
Approval was a Success
Invalid data
An Error Occurred
Approval was partially successful, following selected items could not be processed due to error