Top-Beiträge aus unseren Schwesterzeitschriften: Angew. Chem. 2/2014.
- Published in:
- Angewandte Chemie, 2014, v. 126, n. 2, p. 360, doi. 10.1002/ange.201480213
- Publication type:
- Article
Works matching DE "QUANTUM mechanics/molecular mechanics"
Results: 25
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Design and experimental investigation on longitudinal-torsional composite horn considering the incident angle of ultrasonic wave.
- Published in:
- International Journal of Advanced Manufacturing Technology, 2019, v. 105, n. 1-4, p. 325, doi. 10.1007/s00170-019-04220-0
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- Publication type:
- Article
3
Simulation of mechanical parameters of graphene using the DREIDING force field.
- Published in:
- Acta Mechanica, 2018, v. 229, n. 6, p. 2343, doi. 10.1007/s00707-018-2115-5
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- Article
4
Curvature and thermal corrections in tree-level CPT-Violating Leptogenesis.
- Published in:
- European Physical Journal C -- Particles & Fields, 2020, v. 80, n. 6, p. 1, doi. 10.1140/epjc/s10052-020-8109-1
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- Publication type:
- Article
5
Matter Density and Relativistic Models of Wave Function Collapse.
- Published in:
- Journal of Statistical Physics, 2014, v. 154, n. 1/2, p. 623, doi. 10.1007/s10955-013-0814-9
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- Publication type:
- Article
6
Study of the Wilcox torsion balance in solution for a Tröger's base derivative with hexyl-and heptyl substituents using a combined molecular mechanics and quantum chemistry approach.
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- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3935-5
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- Publication type:
- Article
7
A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes.
- Published in:
- Molecules, 2018, v. 23, n. 10, p. 2695, doi. 10.3390/molecules23102695
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- Publication type:
- Article
8
Mapping Free Energy Pathways for ATP Hydrolysis in the E. coli ABC Transporter HlyB by the String Method.
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- Molecules, 2018, v. 23, n. 10, p. 2652, doi. 10.3390/molecules23102652
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- Publication type:
- Article
9
Dual QM and MM Approach for Computing Equilibrium Isotope Fractionation Factor of Organic Species in Solution.
- Published in:
- Molecules, 2018, v. 23, n. 10, p. 2644, doi. 10.3390/molecules23102644
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- Publication type:
- Article
10
Deep Generative Models for Molecular Science.
- Published in:
- Molecular Informatics, 2018, v. 37, n. 1/2, p. 1, doi. 10.1002/minf.201700133
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- Article
11
Conformers of Zwitterionic Glycine in Aqueous Phase.
- Published in:
- Bulletin of the Korean Chemical Society, 2018, v. 39, n. 2, p. 227, doi. 10.1002/bkcs.11372
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- Publication type:
- Article
12
Quantum Mechanical Study on the Blue-Shifting Hydrogen-Bond between 3-Aminophenol and CHX<sub>3</sub> (X ═ F, Cl).
- Published in:
- Bulletin of the Korean Chemical Society, 2015, v. 36, n. 1, p. 111, doi. 10.1002/bkcs.10028
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- Publication type:
- Article
13
A QM/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant.
- Published in:
- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 11, p. 1077, doi. 10.1007/s10822-014-9786-3
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- Publication type:
- Article
14
Concerted Asynchronous Hula-Twist Photoisomerization in the S65T/H148D Mutant of Green Fluorescent Protein.
- Published in:
- Angewandte Chemie International Edition, 2014, v. 53, n. 33, p. 8649, doi. 10.1002/anie.201405303
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- Publication type:
- Article
15
Protonation states of intermediates in the reaction mechanism of [NiFe] hydrogenase studied by computational methods.
- Published in:
- Journal of Biological Inorganic Chemistry (JBIC), 2016, v. 21, n. 3, p. 383, doi. 10.1007/s00775-016-1348-9
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- Publication type:
- Article
16
Adaptive quantum mechanics/molecular mechanics methods.
- Published in:
- WIREs: Computational Molecular Science, 2016, v. 6, n. 4, p. 369, doi. 10.1002/wcms.1255
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- Publication type:
- Article
17
Efficient parallelization of perturbative Monte Carlo QM/MM simulations in heterogeneous platforms.
- Published in:
- International Journal of High Performance Computing Applications, 2017, v. 31, n. 6, p. 499, doi. 10.1177/1094342016649420
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- Publication type:
- Article
18
Concerted Asynchronous Hula-Twist Photoisomerization in the S65T/H148D Mutant of Green Fluorescent Protein.
- Published in:
- Angewandte Chemie, 2014, v. 126, n. 33, p. 8793, doi. 10.1002/ange.201405303
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- Publication type:
- Article
19
Improving the Catalytic Power of the DszD Enzyme for the Biodesulfurization of Crude Oil and Derivatives.
- Published in:
- Chemistry - A European Journal, 2017, v. 23, n. 68, p. 17231, doi. 10.1002/chem.201704057
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- Publication type:
- Article
20
Isotropic exchange interaction between Mo and the proximal FeS center in the xanthine oxidase family member aldehyde oxidoreductase from Desulfovibrio gigas on native and polyalcohol inhibited samples: an EPR and QM/MM study.
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- Journal of Biological Inorganic Chemistry (JBIC), 2015, v. 20, n. 2, p. 233, doi. 10.1007/s00775-014-1204-8
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- Publication type:
- Article
21
On the quantum mechanical solutions with minimal length uncertainty.
- Published in:
- International Journal of Modern Physics A: Particles & Fields; Gravitation; Cosmology; Nuclear Physics, 2016, v. 31, n. 18, p. -1, doi. 10.1142/S0217751X16501013
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- Publication type:
- Article
22
Theoretical Insights into Catalytic Mechanism of Protein Arginine Methyltransferase 1.
- Published in:
- PLoS ONE, 2013, v. 8, n. 8, p. 1, doi. 10.1371/journal.pone.0072424
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- Publication type:
- Article
23
Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg‐White Lysozyme.
- Published in:
- Chemistry - A European Journal, 2019, v. 25, n. 3, p. 764, doi. 10.1002/chem.201805250
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- Publication type:
- Article
24
The C-terminal region of the motor protein MCAK controls its structure and activity through a conformational switch.
- Published in:
- eLife, 2015, p. 1, doi. 10.7554/eLife.06421
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- Publication type:
- Article
25
Quantum sensing with milligram scale optomechanical systems.
- Published in:
- European Physical Journal D (EPJ D), 2020, v. 74, n. 6, p. 1, doi. 10.1140/epjd/e2020-10185-5
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- Publication type:
- Article