Name
Title | ||
|---|---|---|
Enhancing the accuracy of virtual screening: molecular dynamics with quantum-refined force fields. |
Abstract | ||
|---|---|---|
A methodology aimed at improving the accuracy of current docking-scoring procedures is proposed, and validated through detailed tests of its performance in predicting the activity of HIV-1 protease inhibitors. This methodology is based on molecular dynamics simulations using a force field whose effective charges are refined by means of a novel procedure that relies on quantum-mechanical calculations and preserves the internal consistency of the parameterization scheme. |
Year | DOI | Venue |
|---|---|---|
2004 | 10.1007/s10822-004-7881-6 | Journal of computer-aided molecular design |
Keywords | Field | DocType |
binding energy,scoring,lead optimization,molecular dynamics,protein-ligand inter- action,virtual screening,binding affinity,structure-based drug design,protein–ligand interaction | Force field (physics),Quantum,Parametrization,Computational chemistry,Chemistry,Molecular dynamics,Bioinformatics,Virtual screening | Journal |
Volume | Issue | ISSN |
18 | 12 | 0920-654X |
Citations | PageRank | References |
1 | 0.34 | 1 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Alessandro Curioni | 1 | 279 | 39.87 |
| Tiziana Mordasini | 2 | 3 | 0.77 |
| Wanda Andreoni | 3 | 24 | 6.16 |