Abbreviations
abbreviation |
definition |
|---|---|
SQM |
semiempirical quantum mechanical (method) |
ALPB |
analytical linearized Poisson-Boltzmann model |
GBSA |
generalized born surface approximation |
DFT |
density functional theory |
DFA |
density functional approximation |
FF |
force field |
CREST |
conformer rotamer ensemble search tool |
CENSO |
command-line energetic sorting |
NMR |
nuclear magnetic resonance |
OR |
optical rotatory dispersion |
GFN |
Geometry Frequency Noncovalent |
GCP |
geometric counterpoise correction |