Paper
Biomolecular simulations: recent developments in force fields, simulations of enzyme catalysis, protein-ligand, protein-protein, and protein-nucleic acid noncovalent interactions.
Published 2001 · Wei Wang, O. Donini, Carolina Reyes
Annual review of biophysics and biomolecular structure
499
Citations
7
Influential Citations
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 (a) studying enzyme catalytic mechanisms using a combination of quantum mechanics and molecular mechanics, and (b) 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.
Highly CitedRecent developments in force fields and molecular dynamics methods enable simulations of enzyme catalysis, protein-ligand, protein-protein, and protein-nucleic acid noncovalent interactions in biological studies.
Full text analysis coming soon...