An ab initio study of DNA base pair hydrogen bonding: a comparison of plane-wave versus Gaussian-type function methods

Chemical Physics Letters ◽

10.1016/s0009-2614(99)00898-2 ◽

1999 ◽

Vol 312 (5-6) ◽

pp. 548-555 ◽

Author(s):

R.S Fellers ◽

D Barsky ◽

F Gygi ◽

M Colvin

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Base Pair ◽

Ab Initio Study ◽

Wave Versus ◽

Type Function ◽

Dna Base ◽

Dna Base Pair ◽

Gaussian Type Function

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Does a Stacked DNA Base Pair Hydrate Better than a Hydrogen-Bonded One?: An ab Initio Study

The Journal of Physical Chemistry A ◽

10.1021/jp0016986 ◽

2000 ◽

Vol 104 (46) ◽

pp. 10887-10894 ◽

Author(s):

D. Sivanesan ◽

K. Babu ◽

Shridhar R. Gadre ◽

V. Subramanian ◽

T. Ramasami

Keyword(s):

Ab Initio ◽

Base Pair ◽

Ab Initio Study ◽

Dna Base ◽

Dna Base Pair ◽

Better Than ◽

Hydrogen Bonded

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Ab initio calculations on simple heterocycles and DNA base-pair triplets

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2003.08.021 ◽

2003 ◽

Vol 666-667 ◽

pp. 123-129 ◽

Author(s):

G. Paragi ◽

C. Van Alsenoy ◽

B. Penke ◽

Z. Timár

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Base Pair ◽

Dna Base ◽

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Ab initio molecular orbital calculations on DNA base pair radical ions: effect of base pairing on proton-transfer energies, electron affinities, and ionization potentials

The Journal of Physical Chemistry ◽

10.1021/j100203a039 ◽

1992 ◽

Vol 96 (24) ◽

pp. 9787-9794 ◽

Author(s):

Anny Odile Colson ◽

Brent Besler ◽

Michael D. Sevilla

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Molecular Orbital ◽

Base Pair ◽

Molecular Orbital Calculations ◽

Electron Affinities ◽

Radical Ions ◽

Base Pairing ◽

Dna Base ◽

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Interactions of Hydrated IIa and IIb Group Metal Cations with Thioguanine-Cytosine DNA Base Pair: Ab initio and Density Functional Theory Investigation of Polarization Effects, Differences Among Cations, and Flexibility of the Cation Hydration Shell

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.1999.10508341 ◽

1999 ◽

Vol 17 (1) ◽

pp. 61-77 ◽

Author(s):

Jiří Šponer ◽

Jaroslav V. Burda ◽

Jerzy Leszczynski ◽

Pavel Hobzal

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Base Pair ◽

Density Functional ◽

Hydration Shell ◽

Functional Theory ◽

Polarization Effects ◽

Dna Base ◽

Cation Hydration ◽

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Hydrogen bonding in the urea dimers and adenine–thymine DNA base pair: anharmonic effects in the intermolecular H-bond and intramolecular H-stretching vibrations

Theoretical Chemistry Accounts ◽

10.1007/s00214-009-0645-6 ◽

2009 ◽

Vol 125 (3-6) ◽

pp. 253-268 ◽

Author(s):

Attila Bende

Keyword(s):

Hydrogen Bonding ◽

Base Pair ◽

Anharmonic Effects ◽

Dna Base ◽

Stretching Vibrations ◽

Dna Base Pair ◽

Adenine Thymine

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Tautomerism and isomerism of guanine–cytosine DNA base pair: Ab initio and density functional theory approaches

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.05.040 ◽

2005 ◽

Vol 730 (1-3) ◽

pp. 241-249 ◽

Author(s):

Gyusung Chung ◽

HanBin Oh ◽

Duckhwan Lee

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Base Pair ◽

Density Functional ◽

Functional Theory ◽

Dna Base ◽

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ChemInform Abstract: Ab initio Molecular Orbital Calculations on DNA Base Pair Radical Ions: Effect of Base Pairing on Proton-Transfer Energies, Electron Affinities, and Ionization Potentials

10.1002/chin.199311077 ◽

2010 ◽

Vol 24 (11) ◽

pp. no-no

Author(s):

A.-O. COLSON ◽

B. BESLER ◽

M. D. SEVILLA

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Molecular Orbital ◽

Base Pair ◽

Molecular Orbital Calculations ◽

Electron Affinities ◽

Radical Ions ◽

Base Pairing ◽

Dna Base ◽

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Ab Initio Calculations on Simple Heterocycles and DNA Base-Pair Triplets

19th International Congress on Heterocyclic Chemistry ◽

10.1016/b978-0-08-044304-1.50332-4 ◽

2003 ◽

pp. 340

Author(s):

Gábor Paragi ◽

Zoltán Timár ◽

Botond Penke

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Base Pair ◽

Dna Base ◽

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Theoretical study of hydrogen peroxide interacting with DNA base and DNA base pair in terms of ab initio method and ABEEMσπ/MM fluctuating charge potential model

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2011.03.025 ◽

2011 ◽

Vol 967 (1) ◽

pp. 26-36 ◽

Author(s):

Chun-Yang Yu ◽

Zhong-Zhi Yang

Keyword(s):

Hydrogen Peroxide ◽

Ab Initio ◽

Base Pair ◽

Potential Model ◽

Theoretical Study ◽

Ab Initio Method ◽

Dna Base ◽

Charge Potential ◽

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Metal ions in non-complementary DNA base pairs: an ab initio study of Cu(I), Ag(I), and Au(I) complexes with the cytosine-adenine base pair

JBIC Journal of Biological Inorganic Chemistry ◽

10.1007/s007750050376 ◽

1999 ◽

Vol 4 (5) ◽

pp. 537-545 ◽

Author(s):

Jiří Šponer ◽

Michal Sabat ◽

Jaroslav V. Burda ◽

Jerzy Leszczynski ◽

Pavel Hobza ◽

...

Keyword(s):

Ab Initio ◽

Base Pair ◽

Ab Initio Study ◽

Complementary Dna ◽

Dna Base ◽

Dna Base Pairs ◽

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