| 1 |
quantum mechanics/molecular mechanics
(1543 times)
|
Chemistry
(1056 times)
|
MD (269 times)
DFT (117 times)
QM (42 times)
|
1994 The hydration and solvent polarization effects of nucleotide bases.
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| 2 |
quantum and molecular mechanics
(37 times)
|
Chemistry
(31 times)
|
DFT (6 times)
FEP (3 times)
ESPT (2 times)
|
2004 Combined quantum and molecular mechanics (QM/MM).
|
| 3 |
quantum mechanics (QM), combined QM and molecular mechanics
(5 times)
|
Chemistry
(4 times)
|
QM (5 times)
MD (3 times)
HFOH (2 times)
|
2013 Effect of Geometry Optimizations on QM-Cluster and QM/MM Studies of Reaction Energies in Proteins.
|
| 4 |
mixed QM and molecular mechanical
(3 times)
|
Chemistry
(2 times)
|
QM (3 times)
hyd (1 time)
OPLS-AA (1 time)
|
2008 Peptide hydrolysis catalyzed by matrix metalloproteinase 2: a computational study.
|
| 5 |
quantum mechanics/classical mechanics
(3 times)
|
Chemistry
(2 times)
|
IMPase (1 time)
MD (1 time)
PYP (1 time)
|
2012 Insights into the role of magnesium triad in myo-inositol monophosphatase: metal mechanism, substrate binding, and lithium therapy.
|
| 6 |
quantum mechanics (QM) and MM
(2 times)
|
Biochemistry
(1 time)
|
MM (2 times)
QM (2 times)
FEP (1 time)
|
2008 Product specificity and mechanism of protein lysine methyltransferases: insights from the histone lysine methyltransferase SET8.
|
| 7 |
quantum mechanics combined with molecular mechanics
(2 times)
|
Molecular Biology
(1 time)
|
FMO (1 time)
|
2015 Photophysical deactivation pathways in adenine oligonucleotides.
|
| 8 |
QM and MM
(1 time)
|
Chemical Phenomena
(1 time)
|
LPMO (1 time)
MM (1 time)
QM (1 time)
|
2017 Multiscale Modelling of Lytic Polysaccharide Monooxygenases.
|
| 9 |
QM-molecular mechanics
(1 time)
|
Molecular Biology
(1 time)
|
ALS (1 time)
QM (1 time)
SOD1 (1 time)
|
2019 A benchmark for the size of the QM system required for accurate hybrid QM/MM calculations on the metal site of the protein copper, zinc superoxide dismutase.
|
| 10 |
quantum mechanical (QM) and molecular mechanical (MM) approach
(1 time)
|
Chemical Phenomena
(1 time)
|
MM (1 time)
QM (1 time)
|
2018 On the Difference Between Additive and Subtractive QM/MM Calculations.
|
| 11 |
quantum mechanical and AMBER molecular mechanical potential
(1 time)
|
Chemistry
(1 time)
|
MM (1 time)
QM (1 time)
|
2005 Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential.
|
| 12 |
quantum mechanical/mechanical molecular
(1 time)
|
Chemistry
(1 time)
|
VIEs (1 time)
|
2019 Ionization and Electron Attachment for Nucleobases in Water.
|
| 13 |
quantum mechanics interfaced with molecular mechanics
(1 time)
|
Chemistry
(1 time)
|
FMO (1 time)
SAR (1 time)
|
2012 GAMESS as a free quantum-mechanical platform for drug research.
|
| 14 |
quantum molecular/molecular mechanics
(1 time)
|
Biophysics
(1 time)
|
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|
2011 The mean reaction force: a method to study the influence of the environment on reaction mechanisms.
|
| 15 |
quantum Monte Carlo (QMC) in combination with static point charges
(1 time)
|
Chemistry
(1 time)
|
GFP (1 time)
QMC (1 time)
TDDFT (1 time)
|
2015 Chromophore-protein coupling beyond nonpolarizable models: understanding absorption in green fluorescent protein.
|
| 16 |
quantum-mechanical (QM) and mixed quantum/classical
(1 time)
|
Chemistry
(1 time)
|
QM (1 time)
|
2014 Study of the redox properties of singlet and triplet Tris(2,2'-bipyridine)ruthenium(II) ([Ru(bpy)3]2+) in aqueous solution by full quantum and mixed quantum/classical molecular dynamics simulations.
|
| 17 |
quite important for the reaction mechanisms simulation
(1 time)
|
Chemistry
(1 time)
|
AChE (1 time)
DFPase (1 time)
OP (1 time)
|
2018 Theoretical Studies Applied to the Evaluation of the DFPase Bioremediation Potential against Chemical Warfare Agents Intoxication.
|
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