Merz–Kollman electrostatic potential fitting method
GPTKB entity
Statements (16)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
computational chemistry method
|
| gptkbp:application |
molecular mechanics
force field parameterization |
| gptkbp:basedOn |
fitting to molecular electrostatic potential
|
| gptkbp:developedBy |
gptkb:William_L._Jorgensen
Kenneth M. Merz Peter A. Kollman |
| gptkbp:field |
computational chemistry
|
| https://www.w3.org/2000/01/rdf-schema#label |
Merz–Kollman electrostatic potential fitting method
|
| gptkbp:introducedIn |
1989
|
| gptkbp:publishedIn |
Journal of Computational Chemistry
|
| gptkbp:relatedTo |
CHELPG method
RESP charge fitting method |
| gptkbp:usedFor |
deriving atomic partial charges
|
| gptkbp:bfsParent |
gptkb:Kenneth_M._Merz_Jr.
|
| gptkbp:bfsLayer |
6
|