Interaction Energy Contributions of H-Bonded and Stacked Structures of the AT and GC DNA Base Pairs from the Combined Density Functional Theory and Intermolecular Perturbation Theory Approach

Journal of the American Chemical Society ◽

10.1021/ja0633363 ◽

2006 ◽

Vol 128 (36) ◽

pp. 11730-11731 ◽

Author(s):

Andreas Hesselmann ◽

Georg Jansen ◽

Martin Schütz

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Interaction Energy ◽

Density Functional ◽

Theory Approach ◽

Functional Theory ◽

Dna Base ◽

Dna Base Pairs ◽

Intermolecular Perturbation Theory

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Reply to “Comment on ‘Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory’”

The Journal of Physical Chemistry A ◽

10.1021/jp908490z ◽

2009 ◽

Vol 113 (41) ◽

pp. 11095-11095 ◽

Author(s):

Lasse Jensen ◽

Niranjan Govind

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dna Base ◽

Dna Base Pairs ◽

Dependent Density

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Hydrogen-Bonding Strengths in Pyrrolidinyl Peptide Nucleic Acid and DNA Base Pairs: A Density Functional Theory (DFT) Study

Biophysical Journal ◽

10.1016/j.bpj.2009.12.2109 ◽

2010 ◽

Vol 98 (3) ◽

pp. 391a

Author(s):

Chinapong Kritayakornupong ◽

Arthitaya Meeprasert ◽

Ladawan Leelasatiankun

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Nucleic Acid ◽

Peptide Nucleic Acid ◽

Density Functional ◽

Dft Study ◽

Functional Theory ◽

Dna Base ◽

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B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication

Physical Chemistry Chemical Physics ◽

10.1039/c7cp01908d ◽

2017 ◽

Vol 19 (26) ◽

pp. 16969-16978 ◽

Author(s):

Trevor A. Hamlin ◽

Jordi Poater ◽

Célia Fonseca Guerra ◽

F. Matthias Bickelhaupt

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Model Systems ◽

Structure Stability ◽

Implicit Solvation ◽

Functional Theory ◽

Dna Base ◽

We have computationally analyzed a comprehensive series of Watson–Crick and mismatched B-DNA base pairs, in the gas phase and in several solvents, including toluene, chloroform, ammonia, methanol and water, using dispersion-corrected density functional theory and implicit solvation.

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Charge Localization in Stacked Radical Cation DNA Base Pairs and the Benzene Dimer Studied by Self-Interaction Corrected Density-Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp063080n ◽

2007 ◽

Vol 111 (1) ◽

pp. 105-112 ◽

Author(s):

Yves A. Mantz ◽

Francesco Luigi Gervasio ◽

Teodoro Laino ◽

Michele Parrinello

Keyword(s):

Density Functional Theory ◽

Radical Cation ◽

Density Functional ◽

Functional Theory ◽

Charge Localization ◽

Dna Base ◽

Dna Base Pairs ◽

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Comment on “Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory”

The Journal of Physical Chemistry A ◽

10.1021/jp908098a ◽

2009 ◽

Vol 113 (41) ◽

pp. 11093-11094 ◽

Author(s):

Michael D. Sevilla

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dna Base ◽

Dna Base Pairs ◽

Dependent Density

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Density functional theory investigation of interaction of zigzag (7,0) single-walled carbon nanotube with Watson–Crick DNA base pairs

Chemical Physics Letters ◽

10.1016/j.cplett.2010.07.042 ◽

2010 ◽

Vol 496 (1-3) ◽

pp. 128-132 ◽

Author(s):

Manoj K. Shukla ◽

Madan Dubey ◽

Eugene Zakar ◽

Raju Namburu ◽

Jerzy Leszczynski

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Dna Base ◽

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Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp905893v ◽

2009 ◽

Vol 113 (36) ◽

pp. 9761-9765 ◽

Author(s):

Lasse Jensen ◽

Niranjan Govind

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dna Base ◽

Dna Base Pairs ◽

Dependent Density

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Stacking Energies for Average B-DNA Structures from the Combined Density Functional Theory and Symmetry-Adapted Perturbation Theory Approach

Journal of the American Chemical Society ◽

10.1021/ja076781m ◽

2008 ◽

Vol 130 (6) ◽

pp. 1802-1803 ◽

Author(s):

Annamaria Fiethen ◽

Georg Jansen ◽

Andreas Hesselmann ◽

Martin Schütz

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Theory Approach ◽

Functional Theory ◽

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Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies

The Journal of Chemical Physics ◽

10.1063/1.1824898 ◽

2005 ◽

Vol 122 (1) ◽

pp. 014103 ◽

Author(s):

A. Heßelmann ◽

G. Jansen ◽

M. Schütz

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Intermolecular Interaction ◽

Efficient Method ◽

Density Functional ◽

Interaction Energies ◽

Functional Theory ◽

Density Fitting ◽

Intermolecular Perturbation Theory

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How accurate is the density functional theory combined with symmetry-adapted perturbation theory approach for CH–π and π–π interactions? A comparison to supermolecular calculations for the acetylene–benzene dimer

Physical Chemistry Chemical Physics ◽

10.1039/b618997k ◽

2007 ◽

Vol 9 (14) ◽

pp. 1680-1687 ◽

Author(s):

Adem Tekin ◽

Georg Jansen

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Theory Approach ◽

Functional Theory ◽

Π Interactions ◽

The Density Functional Theory ◽

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