Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.
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Water molecules inside protein structure affect binding of monosaccharides with HIV-1 antibody 2G12.Newly characterized interaction stabilizes DNA structure: oligoethylene glycols stabilize G-quadruplexes CH-π interactions.Breaking a bottleneck: Accurate extrapolation to "gold standard" CCSD(T) energies for large open shell organic radicals at reduced computational cost.Many-body expansion of the Fock matrix in the fragment molecular orbital method.Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding.Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method.In silico analysis of interaction pattern switching in ligandreceptor binding in Golgi α-mannosidase II induced by the protonated states of inhibitors.Computational Analysis of the Interaction Energies between Amino Acid Residues of the Measles Virus Hemagglutinin and Its Receptors.Towards good correlation between fragment molecular orbital interaction energies and experimental IC for ligand binding: A case study of p38 MAP kinase
P2860
Q30390267-C19922BC-A824-438E-B43D-08B22B91D3FFQ33878021-48206D09-A869-41E5-8886-BD8453AC69ACQ46683430-21DFAA66-5F98-4479-AF80-D381AB119CF0Q47795083-4E898984-A24C-42EA-806C-3654EE19B1E3Q51173424-EAD9848A-B2F8-4B4B-A87A-502BCE7339B2Q51580677-175F9412-6BB5-4EFE-840A-52C0E6A091B8Q52661095-53D4F0C7-8134-4FF1-B243-4A828E7610B1Q54214326-F6B36AE4-BDE3-4401-85B8-F9FCC0C88E8FQ59137411-F873869D-3FAD-446D-8BA8-394DE7447B4D
P2860
Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.
description
article científic
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article scientifique
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articol științific
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articolo scientifico
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artigo científico
@gl
artigo científico
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artigo científico
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artikel ilmiah
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artikull shkencor
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artículo científico
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name
Electron-correlated fragment-m ...... biomolecular and nano systems.
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type
label
Electron-correlated fragment-m ...... biomolecular and nano systems.
@en
prefLabel
Electron-correlated fragment-m ...... biomolecular and nano systems.
@en
P2093
P2860
P356
P1476
Electron-correlated fragment-m ...... biomolecular and nano systems.
@en
P2093
Kaori Fukuzawa
Shigenori Tanaka
Yoshio Okiyama
Yuji Mochizuki
P2860
P304
10310-10344
P356
10.1039/C4CP00316K
P407
P50
P577
2014-06-01T00:00:00Z