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blasting (84) 84
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mechanical engineering (84) 84
weapons (84) 84
engineering elements and units (77) 77
general measures for producing and maintaining effectivefunctioning of machines or installations (77) 77
thermal insulation in general (77) 77
devices for fastening or securing constructional elements ormachine parts together, e.g. nails, bolts, circlips, clamps,clips, wedges, joints or jointing (70) 70
performing operations (67) 67
transporting (67) 67
physics, atomic, molecular & chemical (66) 66
fixed constructions (65) 65
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chemistry, physical (61) 61
after-treatment of the shaped products, e.g. repairing (42) 42
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shaping of material in a plastic state, not otherwise providedfor (42) 42
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analysis (22) 22
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humans (21) 21
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method fmo (21) 21
punching metal (21) 21
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chemistry, multidisciplinary (20) 20
ligands (20) 20
molecular orbitals (20) 20
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polarizable continuum model (16) 16
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after-treatment not covered by subclasses c08b, c08c, c08f,c08g (13) 13
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animals (11) 11
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gamess (9) 9
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The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2007, Volume 111, Issue 30, pp. 6904 - 6914
Journal Article
Journal Article
Protein Science, ISSN 0961-8368, 07/2008, Volume 17, Issue 7, pp. 1129 - 1137
During systematic analysis of nonbonded contacts in protein–ligand complexes derived from crystal structures in the Protein Data Bank, Cl–π interactions have... 
ab initio calculation | dispersion interaction | Protein Data Bank (PDB) | interaction | Cl–π | protein–ligand interaction | Ab initio calculation | Dispersion interaction | Cl-π interaction | Protein-ligand interaction
Journal Article
Yakugaku Zasshi, ISSN 0031-6903, 2011, Volume 131, Issue 8, pp. 1163 - 1169
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 02/2018, Volume 122, Issue 6, pp. 1781 - 1795
Pair interaction energy decomposition analysis in the fragment molecular orbital (FMO) method is extended to treat density functional theory (DFT) and... 
FRAGMENT INTERACTION | POLARIZABLE CONTINUUM MODEL | PROTEIN | ORBITAL METHOD FMO | DIVIDE-AND-CONQUER | DRUG DISCOVERY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GPCR-LIGAND INTERACTIONS | LARGE SYSTEMS | GEOMETRY OPTIMIZATIONS | 3-BODY | Usage | Analysis | Density functionals | Molecular dynamics | Ligands | Molecular orbitals | Research
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 04/2016, Volume 120, Issue 14, pp. 2218 - 2231
A subsystem analysis is derived incorporating interfragment interactions into the fragment properties, such as energies or charges. The relative stabilities of... 
DENSITY | ENERGY DECOMPOSITION ANALYSIS | NMR CHEMICAL-SHIFTS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FORCE-FIELD | GEOMETRY OPTIMIZATIONS | MODEL | COMPLEX STRUCTURES | CHARGE-TRANSFER | POLARIZATION | Ligands | Quantum Theory | Proteins - chemistry | Solutions | Binding Sites
Journal Article
PLOS ONE, ISSN 1932-6203, 07/2019, Volume 14, Issue 7, p. e0220199
Thy28, also known as ThyN1, is a highly conserved nuclear protein. We previously showed that in a chicken mature B cell line, Thy28 binds to the promoter of... 
MULTIDISCIPLINARY SCIENCES | B cells | Research | DNA binding proteins | Genetic transcription | Proteins | CRISPR | Transcription factors | Immunology | Lymphocytes B | Poultry | Mice | Biochemistry | Biology | Genomes | Pax5 protein | Deoxyribonucleic acid--DNA | Deoxyribonucleic acid | DNA
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 12/2008, Volume 29, Issue 16, pp. 2667 - 2676
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2007, Volume 28, Issue 1, pp. 222 - 237
The energy decomposition analysis (EDA) by Kitaura and Morokuma was redeveloped in the framework of the fragment molecular orbital method (FMO). The proposed... 
PIEDA | GAMESS | EDA | Kitaura‐Morokuma | GDDI | parallel | protein | FMO | analysis | fragment molecular orbital | Analysis | Kitaura-Morokuma | Fragment molecular orbital | Parallel | Protein | METHOD FMO | AB-INITIO | COMPLEXES | HYDROGEN-BONDING INTERACTIONS | CHEMISTRY, MULTIDISCIPLINARY | SCHEME | MOLECULAR-ORBITAL METHOD | DENSITY-FUNCTIONAL THEORY | BINDING | POLARIZATION
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 06/2011, Volume 133, Issue 22, pp. 8470 - 8473
The torquoselectivity of the 4π electrocyclic ring-opening reaction of 2-azetines can be controlled by the Brønsted acidity of the catalyst and the polarity of... 
Amines - chemistry | Thermodynamics | Magnetic Resonance Spectroscopy | Stereoisomerism | Molecular Structure | Catalysis | Amidines - chemistry | Carbamates - chemistry | Azetines - chemistry
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 11/2009, Volume 30, Issue 14, pp. 2267 - 2276
High‐level ab initio calculations have been carried out using a formamide–benzene model system to evaluate amide–π interactions. The interaction energies were... 
ab initio calculation | amide group | Protein Data Bank (PDB) | interaction energy | protein‐ligand interaction | Ab initio calculation | Amide group | Protein data bank (pdb) | Protein-ligand interaction | Interaction energy
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2004, Volume 120, Issue 15, pp. 6832 - 6840
A previously proposed two-body fragment molecular orbital method based on the restricted Hartree-Fock (RHF) method was extended to include explicit three-body... 
ORGANIC-MOLECULES | ENERGY | EXPANSIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAUSSIAN-TYPE BASIS | 1ST-ROW ELEMENTS | BASIS-SETS | Models, Theoretical | Quantum Theory | Hydrogen Bonding | Molecular Conformation | Molecular Structure | Models, Statistical | Chemistry, Physical - methods
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2005, Volume 123, Issue 13, pp. 134103 - 134103-11
The fragment molecular-orbital (FMO) method was combined with the single-reference coupled-cluster (CC) theory. The developed method (FMO-CC) was applied at... 
METHOD FMO | SCHEME | POLYMERS | HYDROGEN | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SINGLES | CONVERGENCE | INCLUSION | DENSITY-FUNCTIONAL THEORY | COHESIVE PROPERTIES | ELECTRON CORRELATION
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 09/2017, Volume 147, Issue 10, p. 104106
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2004, Volume 121, Issue 6, pp. 2483 - 2490
The fragment molecular orbital (FMO) method was combined with the second order Moller-Plesset (MP2) perturbation theory. The accuracy of the method using the... 
METHOD FMO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DISTRIBUTED DATA INTERFACE | ELECTRON CORRELATION
Journal Article