Résultat(s) 1 - 14 résultats de 14 pour la requête 'Shigeta, Yasuteru', Temps de recherche: 0,70s Affiner les résultats
  1. 1
    Machine learning-guided design of potent darunavir analogs targeting HIV-1 proteases A computational approach for antiretroviral drug discovery
    Autres auteurs: “...Shigeta, Yasuteru...”

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  2. 2
    A machine learning potential construction based on radial distribution function sampling
    Autres auteurs: “...Shigeta, Yasuteru...”

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  3. 3
    Next generation quantum theory of atoms in molecules for the design of emitters exhibiting thermally activated delayed fluorescence with laser irradiation
    par Li, Zi
    Publié dans: Journal of computational chemistry (2022)
    Autres auteurs: “...Shigeta, Yasuteru...”

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  4. 4
    Temperature-pressure shuffling outlier flooding method enhances the conformational sampling of proteins
    Autres auteurs: “...Shigeta, Yasuteru...”

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  5. 5
    Common folding processes of mini-proteins Partial formations of secondary structures initiate the immediate protein folding
    Autres auteurs: “...Shigeta, Yasuteru...”

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  6. 6
    Temperature-shuffled parallel cascade selection molecular dynamics accelerates the structural transitions of proteins
    Autres auteurs: “...Shigeta, Yasuteru...”

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  7. 7
    Structural dissimilarity sampling with dynamically self-guiding selection
    Autres auteurs: “...Shigeta, Yasuteru...”

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  8. 8
    Refractive indices of organo-metallic and -metalloid compounds A long-range corrected DFT study
    Autres auteurs: “...Shigeta, Yasuteru...”

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  9. 9
    Sparsity-weighted outlier FLOODing (OFLOOD) method Efficient rare event sampling method using sparsity of distribution
    Autres auteurs: “...Shigeta, Yasuteru...”

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  10. 10
    Enhanced conformational sampling method for proteins based on the TaBoo SeArch algorithm application to the folding of a mini-protein, chignolin
    Autres auteurs: “...Shigeta, Yasuteru...”

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  11. 11
    Protein folding pathways extracted by OFLOOD Outlier FLOODing method
    Autres auteurs: “...Shigeta, Yasuteru...”

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  12. 12
    On the induced-fit mechanism of substrate-enzyme binding structures of nylon-oligomer hydrolase
    Autres auteurs: “...Shigeta, Yasuteru...”

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  13. 13
    Consistent scheme for computing standard hydrogen electrode and redox potentials
    Autres auteurs: “...Shigeta, Yasuteru...”

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  14. 14
    Finite-field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open-shell singlet molecule in solvents
    Autres auteurs: “...Shigeta, Yasuteru...”

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