Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data.
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Carbinolamine formation and dehydration in a DNA repair enzyme active siteUnraveling the differences of the hydrolytic activity of Trypanosoma cruzi trans-sialidase and Trypanosoma rangeli sialidase: a quantum mechanics-molecular mechanics modeling study.An implicit solvent model for SCC-DFTB with Charge-Dependent Radii.QM/MM analysis suggests that Alkaline Phosphatase (AP) and nucleotide pyrophosphatase/phosphodiesterase slightly tighten the transition state for phosphate diester hydrolysis relative to solution: implication for catalytic promiscuity in the AP supeApplication of the SCC-DFTB method to neutral and protonated water clusters and bulk water.Parametrization of DFTB3/3OB for magnesium and zinc for chemical and biological applicationsQM/MM molecular dynamics study of the galactopyranose → galactofuranose reaction catalysed by Trypanosoma cruzi UDP-galactopyranose mutase.A modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions.Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Discerning the catalytic mechanism of Staphylococcus aureus sortase A with QM/MM free energy calculations.Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization.Free energy study of the catalytic mechanism of Trypanosoma cruzi trans-sialidase. From the Michaelis complex to the covalent intermediate.Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications.Improving the activity of Trichoderma reesei cel7B through stabilizing the transition state.Water Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based MethodCopper ion interaction with the RNase catalytic site fragment of the angiogenin protein: an experimental and theoretical investigation.Rationalising pKa shifts in Bacillus circulans xylanase with computational studies.SCC-DFTB parameters for simulating hybrid gold-thiolates compounds.Insights into the mechanism of oxidation of dihydroorotate to orotate catalysed by human class 2 dihydroorotate dehydrogenase: a QM/MM free energy study.DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).Free-energy computations identify the mutations required to confer trans-sialidase activity into Trypanosoma rangeli sialidase.Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach.Observation of the intrinsic bandgap behaviour in as-grown epitaxial twisted graphene.An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent.Dissociation of polycyclic aromatic hydrocarbons: molecular dynamics studies.Long-range correction for tight-binding TD-DFT.Theoretical investigation on structural and electronic properties of organic dye C258 on TiO₂(101) surface in dye-sensitized solar cells.Use of density functional theory method to calculate structures of neutral carbon clusters Cn (3 ≤ n ≤ 24) and study their variability of structural forms.Density functional tight binding.Strong Fermi level pinning induces a high rectification ratio and negative differential resistance in hydrogen bonding bridged single cytidine pair junctions.Adsorption and electronic excitation of biphenyl onSi(100): A theoretical STM analysis
P2860
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P2860
Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data.
description
2005 nî lūn-bûn
@nan
2005 թուականի Մարտին հրատարակուած գիտական յօդուած
@hyw
2005 թվականի մարտին հրատարակված գիտական հոդված
@hy
2005年の論文
@ja
2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
@zh-tw
2005年论文
@wuu
name
Validation of the density-func ...... ction energies and other data.
@ast
Validation of the density-func ...... ction energies and other data.
@en
type
label
Validation of the density-func ...... ction energies and other data.
@ast
Validation of the density-func ...... ction energies and other data.
@en
prefLabel
Validation of the density-func ...... ction energies and other data.
@ast
Validation of the density-func ...... ction energies and other data.
@en
P2093
P2860
P356
P1476
Validation of the density-func ...... ction energies and other data.
@en
P2093
Marcus Elstner
Peter Schiffels
Thomas Krüger
P2860
P304
P356
10.1063/1.1871913
P407
P577
2005-03-01T00:00:00Z