Force field independent metal parameters using a nonbonded dummy model.
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Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data.Metal Ion Modeling Using Classical MechanicsAdsorbate-induced lattice deformation in IRMOF-74 series.The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials.Parameterization of highly charged metal ions using the 12-6-4 LJ-type nonbonded model in explicit water.Parametrization of DFTB3/3OB for magnesium and zinc for chemical and biological applicationsCooperative Electrostatic Interactions Drive Functional Evolution in the Alkaline Phosphatase Superfamily.Probing the mechanisms for the selectivity and promiscuity of methyl parathion hydrolase.Conserved methionine dictates substrate preference in Nramp-family divalent metal transporters.Active Site Hydrophobicity and the Convergent Evolution of Paraoxonase Activity in Structurally Divergent Enzymes: The Case of Serum Paraoxonase 1.A helix-coil transition induced by the metal ion interaction with a grafted iron-binding site of the CyaY protein family.Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations.Simulations of CYP51A from Aspergillus fumigatus in a model bilayer provide insights into triazole drug resistance.Development and Application of a Nonbonded Cu(2+) Model That Includes the Jahn-Teller EffectValence state parameters of all transition metal atoms in metalloproteins--development of ABEEMσπ fluctuating charge force field.Extending the Nonbonded Cationic Dummy Model to Account for Ion-Induced Dipole Interactions.Similar Active Sites and Mechanisms Do Not Lead to Cross-Promiscuity in Organophosphate Hydrolysis: Implications for Biotherapeutic Engineering.RNA Structural Dynamics As Captured by Molecular Simulations: A Comprehensive Overview.Prediction of the interaction of metallic moieties with proteins: An update for protein-ligand docking techniques.Force Field Parametrization of Metal Ions from Statistical Learning Techniques.On the Dynamical Behavior of the Cysteine Dioxygenase-l-Cysteine Complex in the Presence of Free Dioxygen and l-Cysteine.Molecular simulations of self-assembly processes in metal-organic frameworks: Model dependence.Structural Insights into the Osteopontin-Aptamer Complex by Molecular Dynamics Simulations.Direct simulation of electron transfer in the cobalt hexammine(ii/iii) self-exchange reaction.On Dioxygen and Substrate Access to Soluble Methane Monooxygenases: An all-Atom Molecular Dynamics Investigation in Water Solution.Empirical Valence Bond Simulations Suggest a Direct Hydride Transfer Mechanism for Human Diamine Oxidase.
P2860
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P2860
Force field independent metal parameters using a nonbonded dummy model.
description
2014 nî lūn-bûn
@nan
2014 թուականի Ապրիլին հրատարակուած գիտական յօդուած
@hyw
2014 թվականի ապրիլին հրատարակված գիտական հոդված
@hy
2014年の論文
@ja
2014年論文
@yue
2014年論文
@zh-hant
2014年論文
@zh-hk
2014年論文
@zh-mo
2014年論文
@zh-tw
2014年论文
@wuu
name
Force field independent metal parameters using a nonbonded dummy model.
@ast
Force field independent metal parameters using a nonbonded dummy model.
@en
Force field independent metal parameters using a nonbonded dummy model.
@nl
type
label
Force field independent metal parameters using a nonbonded dummy model.
@ast
Force field independent metal parameters using a nonbonded dummy model.
@en
Force field independent metal parameters using a nonbonded dummy model.
@nl
prefLabel
Force field independent metal parameters using a nonbonded dummy model.
@ast
Force field independent metal parameters using a nonbonded dummy model.
@en
Force field independent metal parameters using a nonbonded dummy model.
@nl
P2093
P2860
P356
P1476
Force field independent metal parameters using a nonbonded dummy model.
@en
P2093
Alexandre Barrozo
Beat Anton Amrein
Johan Aqvist
Paul Bauer
P2860
P304
P356
10.1021/JP501737X
P407
P577
2014-04-15T00:00:00Z