BIOMOLECULAR SIMULATIONS: Recent Developments in Force Fields, Simulations of Enzyme Catalysis, Protein-Ligand, Protein-Protein, and Protein-Nucleic Acid Noncovalent Interactions Export

@article{wang:01, abstract = {▪ 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.}, address = {Graduate Group in Biophysics, University of California San Francisco, California 94143, USA. wwang@cgl.ucsf.edu}, author = {Wang, Wei and Donini, Oreola and Reyes, Carolina M. and Kollman, Peter A.}, citeulike-article-id = {672055}, citeulike-linkout-0 = {http://arjournals.annualreviews.org/doi/abs/10.1146/annurev.biophys.30.1.211}, citeulike-linkout-1 = {http://dx.doi.org/10.1146/annurev.biophys.30.1.211}, citeulike-linkout-2 = {http://view.ncbi.nlm.nih.gov/pubmed/11340059}, citeulike-linkout-3 = {http://www.hubmed.org/display.cgi?uids=11340059}, doi = {10.1146/annurev.biophys.30.1.211}, issn = {1056-8700}, journal = {Annual Review of Biophysics and Biomolecular Structure}, keywords = {binding, catalysis, dna, dynamics, enzyme, ligand, molecular, protein, review}, number = {1}, pages = {211--243}, posted-at = {2009-01-08 19:05:43}, priority = {0}, title = {BIOMOLECULAR SIMULATIONS: Recent Developments in Force Fields, Simulations of Enzyme Catalysis, Protein-Ligand, Protein-Protein, and Protein-Nucleic Acid Noncovalent Interactions}, url = {http://dx.doi.org/10.1146/annurev.biophys.30.1.211}, volume = {30}, year = {2001} }

TY - JOUR ID - wang:01 L3 - citeulike-article-id:672055 N2 - ▪ 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. IS - 1 JF - Annual Review of Biophysics and Biomolecular Structure SN - 1056-8700 AD - Graduate Group in Biophysics, University of California San Francisco, California 94143, USA. wwang@cgl.ucsf.edu EP - 243 TI - BIOMOLECULAR SIMULATIONS: Recent Developments in Force Fields, Simulations of Enzyme Catalysis, Protein-Ligand, Protein-Protein, and Protein-Nucleic Acid Noncovalent Interactions VL - 30 SP - 211 KW - binding KW - catalysis KW - dna KW - dynamics KW - enzyme KW - ligand KW - molecular KW - protein KW - review AU - Wang, Wei AU - Donini, Oreola AU - Reyes, Carolina AU - Kollman, Peter PY - 2001/// UR - http://dx.doi.org/10.1146/annurev.biophys.30.1.211 ER -