Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction.
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Density-functional expansion methods: Grand challengesMicroscopic basis for kinetic gating in Cytochrome c oxidase: insights from QM/MM analysis.A delocalized proton-binding site within a membrane proteinBenchmark Study of the SCC-DFTB Approach for a Biomolecular Proton ChannelAn implicit solvent model for SCC-DFTB with Charge-Dependent Radii.Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based modelsAccurate proton affinity and gas-phase basicity values for molecules important in biocatalysis.Assessment of the Density Functional Tight Binding Method for Protic Ionic LiquidsDensity-functional expansion methods: evaluation of LDA, GGA, and meta-GGA functionals and different integral approximationsApplication 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 applicationsDensity-functional expansion methods: generalization of the auxiliary basis.Glu-286 rotation and water wire reorientation are unlikely the gating elements for proton pumping in cytochrome C oxidase.Proton storage site in bacteriorhodopsin: new insights from quantum mechanics/molecular mechanics simulations of microscopic pK(a) and infrared spectraA modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions.Extended polarization in third-order SCC-DFTB from chemical-potential equalization.DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters.VR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactionsSemiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Amino acids with an intermolecular proton bond as proton storage site in bacteriorhodopsin.Stabilization of different types of transition states in a single enzyme active site: QM/MM analysis of enzymes in the alkaline phosphatase superfamily.Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization.Spherical tensor gradient operator method for integral rotation: a simple, efficient, and extendable alternative to Slater-Koster tablesLong-distance proton transfer with a break in the bacteriorhodopsin active site.Extensive conformational transitions are required to turn on ATP hydrolysis in myosin.The hydrolysis activity of adenosine triphosphate in myosin: a theoretical analysis of anomeric effects and the nature of the transition stateParametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications.Empirical hydrogen-bond potential functions--an old hat reconditioned.The application of quantum mechanics in structure-based drug design.pKa cycling of the general acid/base in glycoside hydrolase families 33 and 34.Enhanced semiempirical QM methods for biomolecular interactions.Comprehensive theoretical study of all 1812 C60 isomers.Hydrogen bonding in the protic ionic liquid triethylammonium nitrate explored by density functional tight binding simulations.Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB).Rationalising pKa shifts in Bacillus circulans xylanase with computational studies.An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters.Density functional tight binding: values of semi-empirical methods in an ab initio era.DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry
P2860
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P2860
Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年学术文章
@wuu
2007年学术文章
@zh
2007年学术文章
@zh-cn
2007年学术文章
@zh-hans
2007年学术文章
@zh-my
2007年学术文章
@zh-sg
2007年學術文章
@yue
2007年學術文章
@zh-hant
name
Extension of the self-consiste ...... effective coulomb interaction.
@en
Extension of the self-consiste ...... effective coulomb interaction.
@nl
type
label
Extension of the self-consiste ...... effective coulomb interaction.
@en
Extension of the self-consiste ...... effective coulomb interaction.
@nl
prefLabel
Extension of the self-consiste ...... effective coulomb interaction.
@en
Extension of the self-consiste ...... effective coulomb interaction.
@nl
P2093
P356
P1476
Extension of the self-consiste ...... effective coulomb interaction.
@en
P2093
Marcus Elstner
P304
10861-10873
P356
10.1021/JP074167R
P407
P577
2007-10-03T00:00:00Z