يعرض 1 - 2 نتائج من 2 نتيجة بحث عن '"27 ligands"', وقت الاستعلام: 0.59s تنقيح النتائج
  1. 1
    Academic Journal
    Contact Map Fingerprints of Protein–Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics

    المؤلفون: Marc Bianciotto (2281735), Paraskevi Gkeka (650340), Daria B. Kokh (1486933), Rebecca C. Wade (170810), Hervé Minoux (1692799)

    مصطلحات موضوعية: Biophysics, Medicine, Molecular Biology, Pharmacology, Biotechnology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, subsequent clinical efficacy, seven chemical series, scaled molecular dynamics, contact map fingerprints, consuming experimental counterparts, binding kinetic properties, simulated unbinding trajectories, relative residence times, computer simulations provide, residence times, useful alternative, slowest unbinders, second one, properties based, mechanistic insights, hsp90 belonging, first technique, bound state, 27 ligands

    Relation: https://figshare.com/articles/journal_contribution/Contact_Map_Fingerprints_of_Protein_Ligand_Unbinding_Trajectories_Reveal_Mechanisms_Determining_Residence_Times_Computed_from_Scaled_Molecular_Dynamics/16587257

    الاتاحة: https://doi.org/10.1021/acs.jctc.1c00453.s001

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  2. 2
    Academic Journal
    Stereoselectivity Predictions for the Pd-Catalyzed 1,4-Conjugate Addition Using Quantum-Guided Molecular Mechanics

    المؤلفون: Jessica Wahlers (2902578), Michael Maloney (2464879), Farbod Salahi (5096159), Anthony R. Rosales (4607122), Paul Helquist (301513), Per-Ola Norrby (1306665), Olaf Wiest (105849)

    مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, aryl boronic acids, Stereoselectivity Predictions, Selected results, 27 ligands, R 2 value, conjugate addition, 22 enones, TSFF, 38 aryl boronic acids, Quantum-Guided Molecular Mechanics, pyrox ligands, Q 2MM method, MUE, error analysis, screening results, 9 ligands, 59 enones, 82 examples, quaternary chiral centers, transition-state force field

    Relation: https://figshare.com/articles/journal_contribution/Stereoselectivity_Predictions_for_the_Pd-Catalyzed_1_4-Conjugate_Addition_Using_Quantum-Guided_Molecular_Mechanics/14320403

    الاتاحة: https://doi.org/10.1021/acs.joc.1c00136.s001

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