(Q51925434)

17 April 2018

title

Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules? (English)

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author name string

Claudio Morgado

1

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17 April 2018

Mark A Vincent

2

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Ian H Hillier

3

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Xiao Shan

4

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language of work or name

English

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publication date

6 December 2006

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17 April 2018

Physical Chemistry Chemical Physics

published in

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volume

9

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issue

4

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17 April 2018

page(s)

448-451

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17 April 2018

Accurate description of van der Waals complexes by density functional theory including empirical corrections

cites work

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Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

21 January 2018

1 reference

A new mixing of Hartree–Fock and local density‐functional theories

21 January 2018

1 reference

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

21 January 2018

1 reference

Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study.

21 January 2018

1 reference

True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison w

21 January 2018

1 reference

Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA steps and in the NMR geometry of the 5'-d(GCGAAGC)-3' hairpin: Complete basis set calculations at the MP2

21 January 2018

1 reference

Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues: correlated ab initio quantum chemical calculations

21 January 2018

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Hybrid density functional theory for pi-stacking interactions: application to benzenes, pyridines, and DNA bases.

21 January 2018

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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

Nature of Base Stacking: Reference Quantum-Chemical Stacking Energies in Ten Unique B-DNA Base-Pair Steps

21 January 2018

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Accurate Interaction Energies of Hydrogen-Bonded Nucleic Acid Base Pairs

21 January 2018

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Potential Energy Surface of the Cytosine Dimer: MP2 Complete Basis Set Limit Interaction Energies, CCSD(T) Correction Term, and Comparison with the AMBER Force Field

21 January 2018

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21 January 2018

Identifiers

DOI

10.1039/B615263E

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17 April 2018

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17 April 2018