(Q42547441)

2 November 2017

Further analysis and comparative study of intermolecular interactions using dimers from the S22 database (English)

1 reference

2 November 2017

Laszlo Fusti Molnar

1

1 reference

2 November 2017

Xiao He

series ordinal

2

1 reference

2 November 2017

Bing Wang

series ordinal

3

1 reference

2 November 2017

Kenneth M Merz

series ordinal

4

1 reference

2 November 2017

language of work or name

English

0 references

publication date

1 August 2009

1 reference

Journal of Chemical Physics

2 November 2017

1 reference

2 November 2017

131

1 reference

2 November 2017

6

1 reference

2 November 2017

065102

1 reference

Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties

2 November 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

The role of quantum mechanics in structure-based drug design

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Structure-based drug design: docking and scoring

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Extending the power of quantum chemistry to large systems with the fragment molecular orbital method

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Scoring functions for protein-ligand docking

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Prediction of protein-ligand interactions. Docking and scoring: successes and gaps

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Advances in methods and algorithms in a modern quantum chemistry program package.

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

eHiTS: a new fast, exhaustive flexible ligand docking system

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Quantum mechanics in structure-based drug design.

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

MolDock: a new technique for high-accuracy molecular docking

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Comparative evaluation of eight docking tools for docking and virtual screening accuracy

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Development and testing of a general amber force field

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Evaluation of docking performance: comparative data on docking algorithms

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Density-functional exchange-energy approximation with correct asymptotic behavior

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

ParDOCK: an all atom energy based Monte Carlo docking protocol for protein-ligand complexes.

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Assessment of density functional theory methods for the computation of heats of formation and ionization potentials of systems containing third row transition metals.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Parallel DFT gradients using the Fourier Transform Coulomb method.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

EADock: docking of small molecules into protein active sites with a multiobjective evolutionary optimization.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared withab initioquantum mechanics calculations

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

SODOCK: swarm optimization for highly flexible protein-ligand docking.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Comparative assessment of density functional methods for 3d transition-metal chemistry.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Fast and accurate Coulomb calculation with Gaussian functions.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

"Learn on the fly": a hybrid classical and quantum-mechanical molecular dynamics simulation.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Comparative evaluation of 11 scoring functions for molecular docking

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2738737

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

16 August 2018

1 reference

Empirical Correction to Molecular Interaction Energies in Density Functional Theory (DFT) for Methane Hydrate Simulation.

21 January 2018

1 reference

Fast assembly of the Coulomb matrix: A quantum chemical tree code

21 January 2018

1 reference

Basis-set convergence in correlated calculations on Ne, N2, and H2O

21 January 2018

1 reference

Parallel implementation ofAutoDock

21 January 2018

1 reference

Adjusted Connection Atoms for Combined Quantum Mechanical and Molecular Mechanical Methods

21 January 2018

1 reference

Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method

21 January 2018

1 reference

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

21 January 2018

1 reference

Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers

21 January 2018

1 reference

Density Functionals for Noncovalent Interaction Energies of Biological Importance

21 January 2018

1 reference

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

21 January 2018

1 reference

On the convergence of the (ΔECCSD(T)−ΔEMP2) term for complexes with multiple H-bonds

21 January 2018

1 reference

Assessment of the OLYP and O3LYP density functionals for first-row transition metals

21 January 2018

1 reference

12 December 2020

A new method for direct calculation of total energy of protein

1 reference

12 December 2020

A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections

1 reference

12 December 2020

Efficient implementation of the fast multipole method

1 reference

12 December 2020

An iterative knowledge-based scoring function to predict protein-ligand interactions: II. Validation of the scoring function

1 reference

12 December 2020

How Reliable Are Current Docking Approaches for Structure-Based Drug Design? Lessons from Aldose Reductase

1 reference

12 December 2020

GlamDock: development and validation of a new docking tool on several thousand protein-ligand complexes

1 reference

12 December 2020

Van der Waals interactions in DFT made easy by Wannier functions

1 reference

12 December 2020

An application of the van der Waals density functional: Hydrogen bonding and stacking interactions between nucleobases

1 reference

12 December 2020

Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach

1 reference

12 December 2020

Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules

1 reference

12 December 2020

Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules

1 reference

12 December 2020

Van der Waals-corrected density functional theory: benchmarking for hydrogen–nanotube and nanotube–nanotube interactions

1 reference

12 December 2020

Flexible-Boundary Quantum-Mechanical/Molecular-Mechanical Calculations: Partial Charge Transfer between the Quantum-Mechanical and Molecular-Mechanical Subsystems

1 reference

12 December 2020

Improving Docking Accuracy through Molecular Mechanics Generalized Born Optimization and Scoring

1 reference

12 December 2020

Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules

1 reference

12 December 2020

Identifiers

DOI

10.1063/1.3173809

1 reference

2 November 2017

1 reference

2 November 2017

PubMed publication ID

19691412

1 reference