Zobrazeno 1 - 10
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pro vyhledávání: '"van Gunsteren WF"'
Computer simulation of molecular systems enables structure―energy―function relationships of molecular processes to be described at the sub-atomic, atomic, supraatomic or supra-molecular level and plays an increasingly important role in chemistry,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::4329d97b8ee9a6131771af1c8f8792b5
https://ora.ox.ac.uk/objects/uuid:75129607-0619-426d-bbc3-a5a2a116c438
https://ora.ox.ac.uk/objects/uuid:75129607-0619-426d-bbc3-a5a2a116c438
Publikováno v:
Journal of Medicinal Chemistry. 43:4594-4605
We have carried out molecular dynamics (MD) simulations and free energy calculations on the alpha-subtype of the human estrogen receptor ligand-binding domain (ERalpha LBD) complexed with a number of known agonists and putative xenoestrogens. Our dyn
Publikováno v:
Journal of Molecular Biology. 261:454-469
Based on available three-dimensional structures of enzyme-inhibitor complexes, the mechanism of the reaction catalysed by HIV protease is studied using molecular dynamics simulations with molecular mechanics and combined quantum-mechanics/molecular-m
Publikováno v:
Journal of Medicinal Chemistry. 36:3757-3764
The partition coefficient of cyclosporin A (CsA) was measured in octanol/water and heptane/water by centrifugal partition chromatography. By comparison with results from model compounds, it was deduced that the hydrogen-bonding capacity of CsA change
Publikováno v:
Journal of the American Chemical Society. 123(10)
The structural and thermodynamic properties of a 6-residue beta-peptide that was designed to form a hairpin conformation have been studied by NMR spectroscopy and MD simulation in methanol solution. The predicted hairpin would be characterized by a 1
Publikováno v:
Angewandte Chemie (International ed. in English). 38(17)
Thermal activation is not required for barrier crossing reactions in the photoisomerization of cis-stilbene, as demonstrated by computer simulations. The activation is achieved by using the excess energy from the photoexcitation. Moreover, the reacti
Publikováno v:
Journal of biomolecular NMR. 6(3)
Time-averaged restraints in molecular dynamics simulations offer a means to account for the averaging that is implicit in NMR spectroscopic data. We present a systematic investigation of the parameters which characterise time-averaged distance restra
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