- The
ONIOM (short for 'Our own N-layered
Integrated molecular Orbital and
Molecular mechanics')
method is a com****tional
approach developed by
Keiji Morokuma...
-
developing energy decomposition analysis for
molecular interactions and the
ONIOM method in
quantum chemistry.
Morokuma was born in Kagoshima,
Kagoshima Prefecture...
- and
other time-varying
quantities molUP - A VMD
plugin to
handle QM and
ONIOM calculations using the
gaussian software VMD
Store - A VMD
extensions that...
- TPSS.
Correlation functionals: PBE, TPSS, VWN, PW91, LYP, PL, P86, B95
ONIOM (QM/MM method) up to
three layers Complete active space (CAS) and multi-configurational...
- co-workers J**** QM/MM
interface YinYang Atom
model without linked atoms ONIOM model EFP
method (including
library of
effective fragments, EFP interface...
- Field, the
quantum mechanics/molecular
mechanics mixed method using the
ONIOM method,
natural bond
orbital (NBO)
analysis and
COSMO solvation models....
- them frozen.
These orbitals cap the QM
region and
replace the cut bond.
ONIOM: "our own n-layered
integrated molecular orbital and
molecular mechanics"...
-
approximate coupled-cluster
methods is
available on the website. QM/MM
ONIOM Aprà, E.; Bylaska, E. J.; de Jong, W. A.; Govind, N.; Kowalski, K.; Straatsma...
- "Catalytic
Mechanism of the
Serine Hydroxymethyltransferase: A Com****tional
ONIOM QM/MM Study". ACS Catalysis. 8 (11): 10096–10110. doi:10.1021/acscatal.8b02321...
- quantum-mechanical simulation/iteration of NMR
observables (PERCH NMR Software)
ONIOM approaches (optimization of
different parts of
molecule with
different accuracy)...
