Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.
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Molecular docking as a popular tool in drug design, an in silico travelElucidation of Enzymatic Mechanism of Phenazine Biosynthetic Protein PhzF Using QM/MM and MD SimulationsThe Mechanism of the Amidases: MUTATING THE GLUTAMATE ADJACENT TO THE CATALYTIC TRIAD INACTIVATES THE ENZYME DUE TO SUBSTRATE MISPOSITIONINGMathematical and computational modeling in biology at multiple scalesDouble mutation in photosystem II reaction centers and elevated CO2 grant thermotolerance to mesophilic cyanobacteriumH-bond network around retinal regulates the evolution of ultraviolet and violet visionMoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-QuadruplexHuman 3-hydroxyanthranilate 3,4-dioxygenase () dynamics and reaction, a multilevel computational study.Simulation of Raman optical activity of multi-component monosaccharide samples.Revealing the role of the product metal in DNA polymerase β catalysis.Post-protein binding metal-mediated coupling of an acridine orange-based fluorophore.QM/MM Studies of the Matrix Metalloproteinase 2 (MMP2) Inhibition Mechanism of (S)-SB-3CT and its Oxirane Analogue.Zwitterionic versus canonical amino acids over the various defects in zeolites: a two-layer ONIOM calculation.QM/MM study of dehydro and dihydro β-ionone retinal analogues in squid and bovine rhodopsins: implications for vision in salamander rhodopsin.Quantum mechanics/molecular mechanics investigation of the mechanism of phosphate transfer in human uridine-cytidine kinase 2.Double-lock ratchet mechanism revealing the role of alphaSER-344 in FoF1 ATP synthase.MSCALE: A General Utility for Multiscale Modeling.Calculated vibrational properties of pigments in protein binding sites.Synthesis, crystal structure and biological activity of 2-hydroxyethylammonium salt of p-aminobenzoic acidThe entropic contributions in vitamin B12 enzymes still reflect the electrostatic paradigm.Preparation of multi-coloured different sized fluorescent gold clusters from blue to NIR, structural analysis of the blue emitting Au7 cluster, and cell-imaging by the NIR gold cluster.Quantum mechanical/molecular mechanical structure, enantioselectivity, and spectroscopy of hydroxyretinals and insights into the evolution of color vision in small white butterflies.Targeting druggable enzymome by exploiting natural medicines: An in silico-in vitro integrated approach to combating multidrug resistance in bacterial infection.Computational Prediction of One-Step Synthesis of Seven-membered Fused Rings by (5+2) Cycloaddition Utilising Cycloalkenes.Requirement for transient metal ions revealed through computational analysis for DNA polymerase going in reverse.Hybrid dynamics simulation engine for metalloproteins.An omics perspective to the molecular mechanisms of anticancer metallo-drugs in the computational microscope era.Molecular modeling of the reaction pathway and hydride transfer reactions of HMG-CoA reductase.Hydrogen bonding between the Q(B) site ubisemiquinone and Ser-L223 in the bacterial reaction center: a combined spectroscopic and computational perspective.Rate of hydrolysis in ATP synthase is fine-tuned by α-subunit motif controlling active site conformation.Comparison of Three Chain-of-States Methods: Nudged Elastic Band and Replica Path with Restraints or Constraints.Spin trapping of hydroperoxyl radical by a cyclic nitrone conjugated to β-cyclodextrin: a computational study.Comparison of calculated and experimental isotope edited FTIR difference spectra for purple bacterial photosynthetic reaction centers with different quinones incorporated into the QA binding site.Fighting Cancer with Transition Metal Complexes: From Naked DNA to Protein and Chromatin Targeting Strategies.Quantum mechanics/molecular mechanics simulation of the ligand vibrations of the water-oxidizing Mn4CaO5 cluster in photosystem II.Theoretical studies of structure, function and reactivity of molecules--a personal account.Histidine Orientation Modulates the Structure and Dynamics of a de Novo Metalloenzyme Active Site.The MOD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes.pH-dependent coordination of Pb2+ to metallothionein2: structures and insight into lead detoxificationA practical guide to modelling enzyme-catalysed reactions.
P2860
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P2860
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh-hant
name
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.
@en
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.
@nl
type
label
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.
@en
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.
@nl
prefLabel
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.
@en
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.
@nl
P2093
P356
P1476
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.
@en
P2093
István Komáromi
K Suzie Byun
Keiji Morokuma
Michael J Frisch
Stefan Dapprich
P304
P356
10.1021/CT050289G
P577
2006-05-01T00:00:00Z