(Q40354891)

19 September 2017

Density functional tight binding: values of semi-empirical methods in an ab initio era. (English)

1 reference

19 September 2017

2

Marcus Elstner

1 reference

19 September 2017

1

Qiang Cui

1 reference

19 September 2017

language of work or name

English

0 references

publication date

1 July 2014

1 reference

Physical Chemistry Chemical Physics

19 September 2017

1 reference

19 September 2017

16

1 reference

19 September 2017

28

1 reference

19 September 2017

14368-14377

1 reference

Improving the QM/MM Description of Chemical Processes: A Dual Level Strategy To Explore the Potential Energy Surface in Very Large Systems

19 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Comparative Study of Single and Double Hybrid Density Functionals for the Prediction of 3d Transition Metal Thermochemistry

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Parametrization and Benchmark of DFTB3 for Organic Molecules

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Integrated Hamiltonian sampling: a simple and versatile method for free energy simulations and conformational sampling

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Microbial and animal rhodopsins: structures, functions, and molecular mechanisms.

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Changing hydration level in an internal cavity modulates the proton affinity of a key glutamate in cytochrome c oxidase

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

The accuracy of quantum chemical methods for large noncovalent complexes.

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

A hybrid approach to simulation of electron transfer in complex molecular systems

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Stabilization of different types of transition states in a single enzyme active site: QM/MM analysis of enzymes in the alkaline phosphatase superfamily

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ(1) and χ(2) dihedral angles

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

A modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Extended polarization in third-order SCC-DFTB from chemical-potential equalization

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Are Protein Force Fields Getting Better? A Systematic Benchmark on 524 Diverse NMR Measurements

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Refinement of protein structure homology models via long, all-atom molecular dynamics simulations

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Systematic validation of protein force fields against experimental data

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

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 supe

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures.

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Proton storage site in bacteriorhodopsin: new insights from quantum mechanics/molecular mechanics simulations of microscopic pK(a) and infrared spectra

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Metalloregulatory proteins: metal selectivity and allosteric switching

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

The protonation state of Glu181 in rhodopsin revisited: interpretation of experimental data on the basis of QM/MM calculations

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Proton transfer function of carbonic anhydrase: Insights from QM/MM simulations.

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Long-distance proton transfer with a break in the bacteriorhodopsin active site.

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Investigation of Gaussian4 theory for transition metal thermochemistry

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Intra-protein hydrogen bonding is dynamically stabilized by electronic polarization.

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

QM/MM methods for biomolecular systems

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Amino acids with an intermolecular proton bond as proton storage site in bacteriorhodopsin

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Calculation of protein-ligand binding free energy by using a polarizable potential

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Establishing effective simulation protocols for beta- and alpha/beta-peptides. II. Molecular mechanical (MM) model for a cyclic beta-residue.

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Proton solvation and transport in aqueous and biomolecular systems: insights from computer simulations

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Color Tuning in Rhodopsins: The Mechanism for the Spectral Shift between Bacteriorhodopsin and Sensory Rhodopsin II

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

On possible pitfalls in ab initio quantum mechanics/molecular mechanics minimization approaches for studies of enzymatic reactions

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Electron transfer between biological molecules by thermally activated tunneling

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Toward theoretical analysis of long-range proton transfer kinetics in biomolecular pumps

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Proton binding within a membrane protein by a protonated water cluster

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

beta-Peptides: from structure to function

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Paradynamics: an effective and reliable model for ab initio QM/MM free-energy calculations and related tasks

15 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

How robust are protein folding simulations with respect to force field parameterization?

15 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

NMR scalar coupling constant reveals that intraprotein hydrogen bonds are dynamically stabilized by electronic polarization

15 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Nature of biological electron transfer

15 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Multireference Character for 3d Transition-Metal-Containing Molecules.

15 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Electronic continuum model for molecular dynamics simulations of biological molecules

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Density functional tight binding.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Excitation energies of a water-bridged twisted retinal structure in the bacteriorhodopsin proton pump: a theoretical investigation.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Improving the scoring of protein-ligand binding affinity by including the effects of structural water and electronic polarization.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Application of the SCC-DFTB method to hydroxide water clusters and aqueous hydroxide solutions.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Protein-specific force field derived from the fragment molecular orbital method can improve protein-ligand binding interactions.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Molecular origin of differences in hole and electron mobility in amorphous Alq3--a multiscale simulation study.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Toward accurate theoretical thermochemistry of first row transition metal complexes.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Nonadiabatic QM/MM simulations of fast charge transfer in Escherichia coli DNA photolyase

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Establishing effective simulation protocols for beta- and alpha/beta-peptides. III. Molecular mechanical model for acyclic beta-amino acids.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Polarization effects stabilize bacteriorhodopsin's chromophore binding pocket: a molecular dynamics study

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Potential proton-release channels in bacteriorhodopsin.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Assessing the role of polarization in docking.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Effect of polarization on the opsin shift in rhodopsins. 2. Empirical polarization models for proteins

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Effect of polarization on the opsin shift in rhodopsins. 1. A combined QM/QM/MM model for bacteriorhodopsin and pharaonis sensory rhodopsin II.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Efficient calculation of charge-transfer matrix elements for hole transfer in DNA.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

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

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

High-accuracy computation of reaction barriers in enzymes.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Calculating absorption shifts for retinal proteins: computational challenges.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Key role of electrostatic interactions in bacteriorhodopsin proton transfer

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

The retinal conformation and its environment in rhodopsin in light of a new 2.2 A crystal structure

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Mechanism of primary proton transfer in bacteriorhodopsin

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

PDDG/PM3 and PDDG/MNDO: improved semiempirical methods.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4836871

Exon and intron definition in pre-mRNA splicing

20 August 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP00908H

Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP00908H

Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory, Second Order Perturbation Theory, Coupled-Cluster and Complete Active Space Methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP00908H

Quantum mechanics simulation of protein dynamics on long timescale.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP00908H

On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP00908H

Electrostatic Free Energy and Other Properties of States Having Nonequilibrium Polarization. I

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP00908H

Chemical and Electrochemical Electron-Transfer Theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP00908H

Electron transfers in chemistry and biology

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP00908H

Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP00908H

Performance of the AM1, PM3, and SCC-DFTB methods in the study of conjugated Schiff base molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP00908H

The vibrational spectra of protonated water clusters: A benchmark for self-consistent-charge density-functional tight binding

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP00908H

Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP00908H

Improved Electronic Properties from Third-Order SCC-DFTB with Cost Efficient Post-SCF Extensions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP00908H

Multidimensional replica-exchange method for free-energy calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP00908H

Modeling charge transport in DNA using multi-scale methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP00908H

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP00908H

Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP00908H

Receptor-specific scoring functions derived from quantum chemical models improve affinity estimates for in-silico drug discovery

21 January 2018

1 reference

12 December 2020

Electronic polarization is important in stabilizing the native structures of proteins

1 reference

12 December 2020

Vibrational spectra from atomic fluctuations in dynamics simulations. II. Solvent-induced frequency fluctuations at femtosecond time resolution

1 reference

12 December 2020

Establishing Effective Simulation Protocols for β- and α/β-Mixed Peptides. I. QM and QM/MM Models

1 reference

12 December 2020

Accurate QM/MM Free Energy Calculations of Enzyme Reactions: Methylation by Catechol O-Methyltransferase

1 reference

12 December 2020

Assigning protonation patterns in water networks in bacteriorhodopsin based on computed IR spectra

1 reference

12 December 2020

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

1 reference

12 December 2020

QM/MM simulations of vibrational spectra of bacteriorhodopsin and channelrhodopsin-2

1 reference

12 December 2020

Quantum mechanics/molecular mechanics studies of triosephosphate isomerase-catalyzed reactions: effect of geometry and tunneling on proton-transfer rate constants

1 reference

12 December 2020

Spectral Signatures of the Pentagonal Water Cluster in Bacteriorhodopsin

1 reference

12 December 2020

Folding of a helix at room temperature is critically aided by electrostatic polarization of intraprotein hydrogen bonds

1 reference

12 December 2020

Suppression of the back proton-transfer from Asp85 to the retinal Schiff base in bacteriorhodopsin: A theoretical analysis of structural elements

1 reference

12 December 2020

Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

1 reference

12 December 2020

Vibrational spectra from atomic fluctuations in dynamics simulations. I. Theory, limitations, and a sample application

1 reference

12 December 2020

Identifiers

DOI

10.1039/C4CP00908H

1 reference

release_dshl4fc6zbeanetux5f7wsubiy

19 September 2017

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/dshl4fc6zbeanetux5f7wsubiy

24 November 2022

mapped directly with Wikidata item

1 reference

19 September 2017

PubMed publication ID

24850383

1 reference