year | 1954 | 1980 | 1991 | 1996 | 1997 | 1998 | 2001 |
acronym | VBb | EVB | EVB | AVB | extendedEVB | MS-EVB | MC-MM |
principalauthor | Coulson1 | Warshel2-6 | Miller12 | McCammon11,19 | Borgis15 | Voth14 | Truhlar10,13 |
no.ofVBstates | 3 | 2−8 | 2 | 2−8 | 20 | 6−10 | 2 |
Hiic | Morse | Morse+MM | Morse+MM | Morse+MM | Morse+MM | Morse+MM | MM |
Hijc | expfunction | constorexp function | expfunction | const | expfunction | generalfunction | generalfunction |
analyticalforcesd | no | yes | no | yes | yes | yes | yes |
solvente | no | inHii | no | inHii | inHii | inHiiandHij | no |
studiedenergysurf | Hbonding | enzymecatal, solnreacns | double-well potentials | phospholipase catalysis | hydratedproton | hydratedproton | Htransfer |
systsize(no.ofatoms) | 3 | 2to104 | n/a | 2to104 | 400 | 400 | 3−13 |
Saturday, August 6, 2011
Taxonomy of Empirical Valence Bond methods
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