Density functional tight binding: application to organic and biological molecules
Published 2013 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Density functional tight binding: application to organic and biological molecules
Authors
Keywords
-
Journal
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume 4, Issue 1, Pages 49-61
Publisher
Wiley
Online
2013-06-13
DOI
10.1002/wcms.1156
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes
- (2013) Tobias Risthaus et al. Journal of Chemical Theory and Computation
- Catalytic Mechanism of Aromatic Prenylation by NphB
- (2012) Yue Yang et al. BIOCHEMISTRY
- Performance of the SCC-DFTB Model for Description of Five-Membered Ring Carbohydrate Conformations: Comparison to Force Fields, High-Level Electronic Structure Methods, and Experiment
- (2012) Shahidul M. Islam et al. Journal of Chemical Theory and Computation
- Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems
- (2012) Kyoyeon Park et al. Journal of Chemical Theory and Computation
- A Modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for Highly Charged QM Regions
- (2012) Guanhua Hou et al. Journal of Chemical Theory and Computation
- Parametrization and Benchmark of DFTB3 for Organic Molecules
- (2012) Michael Gaus et al. Journal of Chemical Theory and Computation
- Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
- (2012) James J. P. Stewart JOURNAL OF MOLECULAR MODELING
- Improved Electronic Properties from Third-Order SCC-DFTB with Cost Efficient Post-SCF Extensions
- (2012) Steve Kaminski et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Extended Polarization in Third-Order SCC-DFTB from Chemical-Potential Equalization
- (2012) Steve Kaminski et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Speciation of Copper–Peptide Complexes in Water Solution Using DFTB and DFT Approaches: Case of the [Cu(HGGG)(Py)] Complex
- (2012) Maurizio Bruschi et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Density-functional expansion methods: grand challenges
- (2012) Timothy J. Giese et al. THEORETICAL CHEMISTRY ACCOUNTS
- Density-functional tight binding-an approximate density-functional theory method
- (2012) Gotthard Seifert et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Delocalization errors in a hubbard-like model: Consequences for density-functional tight-binding calculations of molecular systems
- (2011) Marcus Lundberg et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Density, structure, and dynamics of water: The effect of van der Waals interactions
- (2011) Jue Wang et al. JOURNAL OF CHEMICAL PHYSICS
- Automated Repulsive Parametrization for the DFTB Method
- (2011) Zoltán Bodrog et al. Journal of Chemical Theory and Computation
- Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules
- (2011) Martin Korth et al. Journal of Chemical Theory and Computation
- DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)
- (2011) Michael Gaus et al. Journal of Chemical Theory and Computation
- Application of the SCC-DFTB Method to Neutral and Protonated Water Clusters and Bulk Water
- (2011) Puja Goyal et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions
- (2011) Nir Goldman et al. Journal of Physical Chemistry C
- Molecular Details from Computational Reaction Dynamics for the Cellobiohydrolase I Glycosylation Reaction
- (2011) Christopher B. Barnett et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- 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 Superfamily
- (2011) Guanhua Hou et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Simulations of Allosteric Motions in the Zinc Sensor CzrA
- (2011) Dhruva K. Chakravorty et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics
- (2010) Marcus Lundberg et al. Journal of Chemical Theory and Computation
- Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction
- (2010) Mathias Rapacioli et al. Journal of Chemical Theory and Computation
- Ring Puckering: A Metric for Evaluating the Accuracy of AM1, PM3, PM3CARB-1, and SCC-DFTB Carbohydrate QM/MM Simulations
- (2010) Christopher B. Barnett et al. JOURNAL OF PHYSICAL CHEMISTRY B
- The Self-Consistent Charge Density Functional Tight Binding Method Applied to Liquid Water and the Hydrated Excess Proton: Benchmark Simulations
- (2010) C. Mark Maupin et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Application of the SCC-DFTB Method to H+(H2O)6, H+(H2O)21, and H+(H2O)22
- (2010) Tae Hoon Choi et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Pyranose Ring Transition State Is Derived from Cellobiohydrolase I Induced Conformational Stability and Glycosidic Bond Polarization
- (2010) Christopher B. Barnett et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Recent progress in adaptive multiscale molecular dynamics simulations of soft matter
- (2010) Steven O. Nielsen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Microscopic pKaAnalysis of Glu286 in CytochromecOxidase (Rhodobacter sphaeroides): Toward a Calibrated Molecular Model†
- (2009) Nilanjan Ghosh et al. BIOCHEMISTRY
- Proton transfer function of carbonic anhydrase: Insights from QM/MM simulations
- (2009) Demian Riccardi et al. BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS
- Density-functional tight-binding for beginners
- (2009) Pekka Koskinen et al. COMPUTATIONAL MATERIALS SCIENCE
- A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals
- (2009) Lars Goerigk et al. Journal of Chemical Theory and Computation
- Automatized Parametrization of SCC-DFTB Repulsive Potentials: Application to Hydrocarbons†
- (2009) Michael Gaus et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Quantum Mechanical/Molecular Mechanical and Density Functional Theory Studies of a Prototypical Zinc Peptidase (Carboxypeptidase A) Suggest a General Acid−General Base Mechanism
- (2009) Dingguo Xu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Description of Phosphate Hydrolysis Reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) Theory. 1. Parameterization
- (2008) Yang Yang et al. Journal of Chemical Theory and Computation
- Extensive Conformational Transitions Are Required to Turn On ATP Hydrolysis in Myosin
- (2008) Yang Yang et al. JOURNAL OF MOLECULAR BIOLOGY
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started