1 |
quantum mechanics/molecular mechanics
(1683 times)
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Chemistry (1145 times)
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MD (307 times) DFT (123 times) QM (43 times)
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1994 The hydration and solvent polarization effects of nucleotide bases.
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2 |
quantum and molecular mechanics
(37 times)
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Chemistry (31 times)
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DFT (6 times) FEP (3 times) ESPT (2 times)
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2004 Combined quantum and molecular mechanics (QM/MM).
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3 |
quantum mechanics (QM), combined QM and molecular mechanics
(6 times)
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Chemistry (5 times)
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QM (6 times) MD (3 times) HFOH (2 times)
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2013 Effect of Geometry Optimizations on QM-Cluster and QM/MM Studies of Reaction Energies in Proteins.
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4 |
QM and molecular mechanical
(5 times)
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Chemistry (2 times)
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QM (5 times) ALS (1 time) hyd (1 time)
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2008 Peptide hydrolysis catalyzed by matrix metalloproteinase 2: a computational study.
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5 |
quantum mechanics/classical mechanics
(3 times)
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Chemistry (2 times)
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IMPase (1 time) MD (1 time) PYP (1 time)
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2012 Insights into the role of magnesium triad in myo-inositol monophosphatase: metal mechanism, substrate binding, and lithium therapy.
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6 |
quantum mechanics (QM) and MM
(2 times)
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Biochemistry (1 time)
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MM (2 times) QM (2 times) FEP (1 time)
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2008 Product specificity and mechanism of protein lysine methyltransferases: insights from the histone lysine methyltransferase SET8.
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7 |
quantum mechanics combined with molecular mechanics
(2 times)
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Molecular Biology (1 time)
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FMO (1 time)
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2015 Photophysical deactivation pathways in adenine oligonucleotides.
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8 |
QM and MM
(1 time)
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Chemical Phenomena (1 time)
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LPMO (1 time) MM (1 time) QM (1 time)
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2017 Multiscale Modelling of Lytic Polysaccharide Monooxygenases.
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9 |
quantum mechanical (QM) and molecular mechanical (MM) approach
(1 time)
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Chemical Phenomena (1 time)
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MM (1 time) QM (1 time)
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2018 On the Difference Between Additive and Subtractive QM/MM Calculations.
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10 |
quantum mechanical and AMBER molecular mechanical potential
(1 time)
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Chemistry (1 time)
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MM (1 time) QM (1 time)
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2005 Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential.
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11 |
quantum mechanical/mechanical molecular
(1 time)
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Chemistry (1 time)
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VIEs (1 time)
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2019 Ionization and Electron Attachment for Nucleobases in Water.
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12 |
quantum mechanics interfaced with molecular mechanics
(1 time)
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Chemistry (1 time)
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FMO (1 time) SAR (1 time)
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2012 GAMESS as a free quantum-mechanical platform for drug research.
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13 |
quantum molecular/molecular mechanics
(1 time)
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Biophysics (1 time)
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2011 The mean reaction force: a method to study the influence of the environment on reaction mechanisms.
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14 |
quantum Monte Carlo (QMC) in combination with static point charges
(1 time)
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Chemistry (1 time)
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GFP (1 time) QMC (1 time) TDDFT (1 time)
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2015 Chromophore-protein coupling beyond nonpolarizable models: understanding absorption in green fluorescent protein.
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15 |
quantum-mechanical (QM) and mixed quantum/classical
(1 time)
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Chemistry (1 time)
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QM (1 time)
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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.
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16 |
quite important for the reaction mechanisms simulation
(1 time)
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Chemistry (1 time)
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AChE (1 time) DFPase (1 time) OP (1 time)
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2018 Theoretical Studies Applied to the Evaluation of the DFPase Bioremediation Potential against Chemical Warfare Agents Intoxication.
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