Title |
Molecular dynamics simulations and drug discovery
|
---|---|
Published in |
BMC Biology, October 2011
|
DOI | 10.1186/1741-7007-9-71 |
Pubmed ID | |
Authors |
Jacob D Durrant, J Andrew McCammon |
Abstract |
This review discusses the many roles atomistic computer simulations of macromolecular (for example, protein) receptors and their associated small-molecule ligands can play in drug discovery, including the identification of cryptic or allosteric binding sites, the enhancement of traditional virtual-screening methodologies, and the direct prediction of small-molecule binding energies. The limitations of current simulation methodologies, including the high computational costs and approximations of molecular forces required, are also discussed. With constant improvements in both computer power and algorithm design, the future of computer-aided drug design is promising; molecular dynamics simulations are likely to play an increasingly important role. |
X Demographics
Geographical breakdown
Country | Count | As % |
---|---|---|
United States | 2 | 14% |
United Kingdom | 1 | 7% |
Unknown | 11 | 79% |
Demographic breakdown
Type | Count | As % |
---|---|---|
Members of the public | 10 | 71% |
Scientists | 3 | 21% |
Science communicators (journalists, bloggers, editors) | 1 | 7% |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
United States | 13 | <1% |
United Kingdom | 12 | <1% |
Germany | 6 | <1% |
Brazil | 4 | <1% |
Italy | 3 | <1% |
Canada | 3 | <1% |
India | 3 | <1% |
France | 2 | <1% |
Norway | 2 | <1% |
Other | 20 | 1% |
Unknown | 1455 | 96% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Student > Ph. D. Student | 359 | 24% |
Student > Master | 204 | 13% |
Student > Bachelor | 189 | 12% |
Researcher | 170 | 11% |
Student > Doctoral Student | 76 | 5% |
Other | 175 | 11% |
Unknown | 350 | 23% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 336 | 22% |
Biochemistry, Genetics and Molecular Biology | 229 | 15% |
Agricultural and Biological Sciences | 218 | 14% |
Pharmacology, Toxicology and Pharmaceutical Science | 76 | 5% |
Engineering | 58 | 4% |
Other | 200 | 13% |
Unknown | 406 | 27% |