|
|
Views
- AutoGrid is a program that pre-calculates grid maps of interaction energies for various atom types, such as aliphatic carbons, aromatic carbons, hydrogen bonding oxygens, and so on, with a macromolecule such as a protein, DNA or RNA. These grid maps are then used by AutoDock docking calculations to determine the total interaction energy for a ligand with a macromolecule. Doing this pre-calculation saves a lot of time during the docking, primarily because we do not have to update non-bonded lists during the calculation. Also, what was a calculation with order N-squared complexity, is reduced to one that is order N, where N is the number of atoms interacting.
|
|
«
|
August
2019
|
»
|
| Sun |
Mon |
Tue |
Wed |
Thu |
Fri |
Sat |
| | | | 1 | 2 | 3 |
| 4 | 5 | 6 | 7 | 8 | 9 | 10 |
| 11 | 12 | 13 | 14 | 15 | 16 | 17 |
| 18 | 19 | 20 | 21 | 22 | 23 | 24 |
| 25 | 26 | 27 | 28 | 29 | 30 | 31 |
|
AutoDock4.2.6