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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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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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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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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Self-pairing of 1-methylthymine mediated by two and three Ag(i) ions: a gas phase study using infrared dissociation spectroscopy and density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c5cp07016c ◽

2016 ◽

Vol 18 (12) ◽

pp. 8491-8501 ◽

Author(s):

Yevgeniy Nosenko ◽

Christoph Riehn ◽

Gereon Niedner-Schatteburg

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Functional Theory ◽

Metal base pairs comprised of silver dimer or trimer and two thymines were studied by IR dissociation spectroscopy and density functional theory.

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A Computational Comparative Study for the Spectroscopic Evaluation of Triazine Derivative Dyes in Implicit Solvation Model Systems Using Semi-Empirical and Time-Dependent Density Functional Theory Approaches

Australian Journal of Chemistry ◽

10.1071/ch21196 ◽

2021 ◽

Author(s):

Victor Akpe ◽

Timothy J. Biddle ◽

Christian Madu ◽

Christopher L. Brown ◽

Tak H. Kim ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Model Systems ◽

Time Dependent ◽

Implicit Solvation ◽

Solvation Model ◽

Functional Theory ◽

Implicit Solvation Model ◽

Semi Empirical ◽

Dependent Density

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Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

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