Representation of Ion-Protein Interactions Using the Drude Polarizable Force-Field.
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Elucidating factors important for monovalent cation selectivity in enzymes: E. coli β-galactosidase as a modelAll-Atom Molecular Dynamics of Virus Capsids as Drug TargetsAn Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent ApplicationsPairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching.Quantum effects in cation interactions with first and second coordination shell ligands in metalloproteins.Structural and functional characterization of a calcium-activated cation channel from Tsukamurella paurometabola.Molecular mechanism of Zn2+ inhibition of a voltage-gated proton channelComputational Assessment of Potassium and Magnesium Ion Binding to a Buried Pocket in GTPase-Associating Center RNA.QM/MM calculations with deMon2k.Machine Learning Force Field Parameters from Ab Initio Data.Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic LipidsChanges in the dynamics of the cardiac troponin C molecule explain the effects of Ca2+-sensitizing mutations.LiCl solvation in N-methyl-acetamide (NMA) as a model for understanding Li(+) binding to an amide plane.Instantaneous ion configurations in the K+ ion channel selectivity filter revealed by 2D IR spectroscopy.Probing the Effects of Gating on the Ion Occupancy of the K+ Channel Selectivity Filter Using Two-Dimensional Infrared SpectroscopyDifferential Membrane Binding Mechanics of Synaptotagmin Isoforms Observed in Atomic Detail.Improved model of hydrated calcium ion for molecular dynamics simulations using classical biomolecular force fields.Characterization of Zebrafish Cardiac and Slow Skeletal Troponin C Paralogs by MD Simulation and ITC.Balancing the Interactions of Mg2+ in Aqueous Solution and with Nucleic Acid Moieties For a Polarizable Force Field Based on the Classical Drude Oscillator Model.Iodide Binding in Sodium-Coupled Cotransporters.Mapping the Drude polarizable force field onto a multipole and induced dipole model.Computer simulations of alkali-acetate solutions: Accuracy of the forcefields in difference concentrations.Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field.Polarizable Empirical Force Field for Halogen-Containing Compounds Based on the Classical Drude Oscillator.Polarizable Force Field for DNA Based on the Classical Drude Oscillator: II. Microsecond Molecular Dynamics Simulations of Duplex DNA.Molecular simulations and free-energy calculations suggest conformation-dependent anion binding to a cytoplasmic site as a mechanism for Na+/K+-ATPase ion selectivity.Conformational changes during permeation of Na+ through a modified cyclic peptide nanotube promote energy landscape roughness.New tricks for old dogs: improving the accuracy of biomolecular force fields by pair-specific corrections to non-bonded interactions.Ion Permeation Mechanism in Epithelial Calcium Channel TRVP6.In silico assessment of the conduction mechanism of the Ryanodine Receptor 1 reveals previously unknown exit pathways.Identification of a unique Ca2+-binding site in rat acid-sensing ion channel 3.The Role of Proton Transport in Gating Current in a Voltage Gated Ion Channel, as Shown by Quantum CalculationsSingle mutations in the ε subunit from thermophilic PS3 generate a high binding affinity site for ATP
P2860
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P2860
Representation of Ion-Protein Interactions Using the Drude Polarizable Force-Field.
description
2015 nî lūn-bûn
@nan
2015年の論文
@ja
2015年論文
@yue
2015年論文
@zh-hant
2015年論文
@zh-hk
2015年論文
@zh-mo
2015年論文
@zh-tw
2015年论文
@wuu
2015年论文
@zh
2015年论文
@zh-cn
name
Representation of Ion-Protein Interactions Using the Drude Polarizable Force-Field.
@ast
Representation of Ion-Protein Interactions Using the Drude Polarizable Force-Field.
@en
type
label
Representation of Ion-Protein Interactions Using the Drude Polarizable Force-Field.
@ast
Representation of Ion-Protein Interactions Using the Drude Polarizable Force-Field.
@en
prefLabel
Representation of Ion-Protein Interactions Using the Drude Polarizable Force-Field.
@ast
Representation of Ion-Protein Interactions Using the Drude Polarizable Force-Field.
@en
P2093
P2860
P356
P1476
Representation of Ion-Protein Interactions Using the Drude Polarizable Force-Field.
@en
P2093
Benoît Roux
Dennis R Salahub
Karen Callahan
Mauricio Chagas Da Silva
P2860
P304
P356
10.1021/JP510560K
P407
P577
2015-02-04T00:00:00Z