Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics.
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Recent Progress in Treating Protein-Ligand Interactions with Quantum-Mechanical MethodsBinding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations.Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T).Nanoscale π-π stacked molecules are bound by collective charge fluctuationsTheoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics.Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies.Computational study of C(sp3)-O bond formation at a PdIV centre.Role of the Chalcogen (S, Se, Te) in the Oxidation Mechanism of the Glutathione Peroxidase Active Site.Gold-catalyzed domino cyclization-alkynylation reactions with EBX reagents: new insights into the reaction mechanism.Molecular Basis for the Recognition of Higher Fullerenes into Ureidopyrimidinone-Cyclotriveratrylene Self-Assembled Capsules.Silver(I), gold(I) and palladium(II) complexes of a NHC-pincer ligand with an aminotriazine core: a comparison with pyridyl analogues.Allosteric and Chelate Cooperativity in Divalent Crown Ether/Ammonium Complexes with Strong Binding Enhancement.Theoretical prediction of coordination environments and stability constants of lanthanum lactate complexes in solution.Halogen bonded supramolecular capsules: a challenging test case for quantum chemical methods.Donor-acceptor interactions between cyclic trinuclear pyridinate gold(i)-complexes and electron-poor guests: nature and energetics of guest-binding and templating on graphite.Rules of Macrocycle Topology: A [13]-Macrodilactone Case StudyProblems, successes and challenges for the application of dispersion-corrected density-functional theory combined with dispersion-based implicit solvent models to large-scale hydrophobic self-assembly and polymorphism
P2860
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P2860
Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics.
description
2015 nî lūn-bûn
@nan
2015年の論文
@ja
2015年学术文章
@wuu
2015年学术文章
@zh-cn
2015年学术文章
@zh-hans
2015年学术文章
@zh-my
2015年学术文章
@zh-sg
2015年學術文章
@yue
2015年學術文章
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2015年學術文章
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name
Using dispersion-corrected den ...... ecular binding thermodynamics.
@en
type
label
Using dispersion-corrected den ...... ecular binding thermodynamics.
@en
prefLabel
Using dispersion-corrected den ...... ecular binding thermodynamics.
@en
P2093
P2860
P356
P1476
Using dispersion-corrected den ...... ecular binding thermodynamics.
@en
P2093
Jens Antony
Rebecca Sure
Stefan Grimme
P2860
P304
P356
10.1039/C4CC06722C
P407
P577
2015-02-01T00:00:00Z