Parametrization and Benchmark of DFTB3 for Organic Molecules.
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Elucidating factors important for monovalent cation selectivity in enzymes: E. coli β-galactosidase as a modelMetal Ion Modeling Using Classical MechanicsMicroscopic basis for kinetic gating in Cytochrome c oxidase: insights from QM/MM analysis.Mechanism and comparison of needle-type non-thermal direct and indirect atmospheric pressure plasma jets on the degradation of dyes.A delocalized proton-binding site within a membrane proteinBenchmark Study of the SCC-DFTB Approach for a Biomolecular Proton ChannelRecent advances toward a general purpose linear-scaling quantum force fieldMolecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based modelsAssessment of the Density Functional Tight Binding Method for Protic Ionic LiquidsParametrization of DFTB3/3OB for magnesium and zinc for chemical and biological applicationsMultipolar Ewald methods, 2: applications using a quantum mechanical force fieldMultipolar Ewald methods, 1: theory, accuracy, and performanceA three-dimensional movie of structural changes in bacteriorhodopsin.Quantum effects in cation interactions with first and second coordination shell ligands in metalloproteins.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.QM/MM free energy simulations: recent progress and challengesPerspective: Quantum mechanical methods in biochemistry and biophysics.Improvement of DNA and RNA Sugar Pucker Profiles from Semiempirical Quantum Methods.Parametrization 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.pKa cycling of the general acid/base in glycoside hydrolase families 33 and 34.Nucleic acid reactivity: challenges for next-generation semiempirical quantum models.Quantum mechanical force fields for condensed phase molecular simulations.Comprehensive theoretical study of all 1812 C60 isomers.Rapid and accurate assessment of GPCR-ligand interactions Using the fragment molecular orbital-based density-functional tight-binding method.Carbon nanotubes accelerate methane production in pure cultures of methanogens and in a syntrophic coculture.Site of Metabolism Prediction Based on ab initio Derived Atom Representations.Multifunctional biosensors based on peptide-polyelectrolyte conjugates.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).Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods.Towards a barrier height benchmark set for biologically relevant systems.Density functional tight binding: values of semi-empirical methods in an ab initio era.Automated quantum chemistry based molecular dynamics simulations of electron ionization induced fragmentations of the nucleobases Uracil, Thymine, Cytosine, and Guanine.Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments.Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs.Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules.Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry
P2860
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P2860
Parametrization and Benchmark of DFTB3 for Organic Molecules.
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
2012年论文
@zh
2012年论文
@zh-cn
name
Parametrization and Benchmark of DFTB3 for Organic Molecules.
@en
type
label
Parametrization and Benchmark of DFTB3 for Organic Molecules.
@en
prefLabel
Parametrization and Benchmark of DFTB3 for Organic Molecules.
@en
P2093
P356
P1476
Parametrization and Benchmark of DFTB3 for Organic Molecules.
@en
P2093
Albrecht Goez
Marcus Elstner
Michael Gaus
P304
P356
10.1021/CT300849W
P577
2012-11-26T00:00:00Z