Quantum Simulation
16 papers for year 2008 from PubMed
Showing 1-12 of 16
A DFT study on the vibrational spectroscopy of protoporphyrin IX.
Billes F, Várady B
2008
PubMed
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid.
Alves CN, Martí S, Castillo R, Andrés J, Moliner V, Tuñón I, Silla E
2008
PubMed
Biophysical journal
A study in the computation time required for the inclusion of strain field effects in Bloch-wave simulations of TEM diffraction contrast images.
Dulong BJ, Haynes RD, Robertson MD
2008
PubMed
Ultramicroscopy
Ab initio study of ground state MH2, HMHe+ and MHe2(2+), M = Mg, Ca.
Page AJ, von Nagy-Felsobuki EI
2008
PubMed
Physical chemistry chemical physics : PCCP
Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels. AM1/DFT electronic structure investigations and QSAR studies.
Turabekova MA, Rasulev BF, Levkovich MG, Abdullaev ND, Leszczynski J
2008
PubMed
Computational biology and chemistry
Catalytic mechanism of l,l-diaminopimelic acid with diaminopimelate epimerase by molecular docking simulations.
Brunetti L, Galeazzi R, Orena M, Bottoni A
2008
PubMed
Journal of molecular graphics & modelling
Conformational analyses of thiirane-based gelatinase inhibitors.
Lee M, Hesek D, Shi Q, Noll BC, Fisher JF, Chang M, Mobashery S
2008
PubMed
Bioorganic & medicinal chemistry letters
ENDOR evidence for the quantum exchange of the methylene protons.
Herak JN
2008
PubMed
Journal of magnetic resonance (San Diego, Calif. : 1997)
Ground state spin-switching via targeted structural distortion: twisted single-molecule magnets from derivatised salicylaldoximes.
Milios CJ, Piligkos S, Brechin EK
2008
PubMed
Dalton transactions (Cambridge, England : 2003)
Intramolecular interactions in protonated peptides: H+ PheGlyGly and H+ GlyGlyPhe.
Vaden TD, de Boer TS, Simons JP, Snoek LC
2008
PubMed
Physical chemistry chemical physics : PCCP
NMR analysis of partially folded states and persistent structure in the alpha subunit of tryptophan synthase: implications for the equilibrium folding mechanism of a 29-kDa TIM barrel protein.
Vadrevu R, Wu Y, Matthews CR
2008
PubMed
Journal of molecular biology
One-N, six-membered heterocyclic carbene complexes and the remote heteroatom concept.
Raubenheimer HG, Cronje S
2008
PubMed
Dalton transactions (Cambridge, England : 2003)