Ab initio molecular orbital calculations of DNA bases and their radical ions in various protonation states: evidence for proton transfer in GC base pair radical anions

Anny Odile Colson; Brent Besler; David M. Close; Michael D. Sevilla

doi:10.1021/j100181a028

Ab initio molecular orbital calculations of DNA bases and their radical ions in various protonation states: evidence for proton transfer in GC base pair radical anions

The Journal of Physical Chemistry ◽

10.1021/j100181a028 ◽

1992 ◽

Vol 96 (2) ◽

pp. 661-668 ◽

Cited By ~ 105

Author(s):

Anny Odile Colson ◽

Brent Besler ◽

David M. Close ◽

Michael D. Sevilla

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Molecular Orbital ◽

Base Pair ◽

Dna Bases ◽

Molecular Orbital Calculations ◽

Radical Anions ◽

Radical Ions

Download Full-text

ChemInform Abstract: Ab initio Molecular Orbital Calculations of DNA Bases and Their Radical Ions in Various Protonation States: Evidence for Proton Transfer in GC Base Pair Radical Anions.

ChemInform ◽

10.1002/chin.199222041 ◽

2010 ◽

Vol 23 (22) ◽

pp. no-no

Author(s):

A.-O. COLSON ◽

B. BESLER ◽

D. M. CLOSE ◽

M. D. SEVILLA

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Molecular Orbital ◽

Base Pair ◽

Dna Bases ◽

Molecular Orbital Calculations ◽

Radical Anions ◽

Radical Ions

Download Full-text

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 ◽

Cited By ~ 88

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 ◽

Dna Base Pair

Download Full-text

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

ChemInform ◽

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 ◽

Dna Base Pair

Download Full-text

Ab initio molecular orbital calculations on isolated vibrational frequencies in AMe3 radicals and radical ions ( A = B-, C, N+, Al-, Si, P+)

The Journal of Physical Chemistry ◽

10.1021/j100401a017 ◽

1986 ◽

Vol 90 (10) ◽

pp. 2057-2060 ◽

Cited By ~ 6

Author(s):

Ian Carmichael

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Vibrational Frequencies ◽

Molecular Orbital Calculations ◽

Radical Ions

Download Full-text

Ab Initio Molecular Orbital Calculations of Radicals Formed by H.bul. and .bul.OH Addition to the DNA Bases: Electron Affinities and Ionization Potentials

The Journal of Physical Chemistry ◽

10.1021/j100034a051 ◽

1995 ◽

Vol 99 (34) ◽

pp. 13033-13037 ◽

Cited By ~ 24

Author(s):

Anny-Odile Colson ◽

Michael D. Sevilla

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Ionization Potentials ◽

Dna Bases ◽

Molecular Orbital Calculations ◽

Electron Affinities

Download Full-text

Ab initio molecular orbital calculations on the tert-butyl radical, its isoelectronic neighboring radical ions and their third-row congeners

The Journal of Physical Chemistry ◽

10.1021/j100268a016 ◽

1985 ◽

Vol 89 (22) ◽

pp. 4727-4732 ◽

Cited By ~ 17

Author(s):

Ian Carmichael

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Radical Ions ◽

Tert Butyl ◽

Butyl Radical

Download Full-text

Ab Initio Molecular Orbital Calculations of DNA Radical Ions. 5. Scaling of Calculated Electron Affinities and Ionization Potentials to Experimental Values

The Journal of Physical Chemistry ◽

10.1021/j100003a032 ◽

1995 ◽

Vol 99 (3) ◽

pp. 1060-1063 ◽

Cited By ~ 132

Author(s):

Michael D. Sevilla ◽

Brent Besler ◽

Anny-Odile Colson

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Ionization Potentials ◽

Molecular Orbital Calculations ◽

Electron Affinities ◽

Radical Ions ◽

Experimental Values

Download Full-text

Ab initio molecular orbital calculations on DNA radical ions. 4. Effect of hydration on electron affinities and ionization potentials of base pairs

The Journal of Physical Chemistry ◽

10.1021/j100153a067 ◽

1993 ◽

Vol 97 (51) ◽

pp. 13852-13859 ◽

Cited By ~ 49

Author(s):

Anny Odile Colson ◽

Brent Besler ◽

Michael D. Sevilla

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Ionization Potentials ◽

Molecular Orbital Calculations ◽

Electron Affinities ◽

Radical Ions ◽

Base Pairs

Download Full-text

Ab initio molecular orbital calculations on DNA radical ions. 3. Ionization potentials and ionization sites in components of the DNA sugar phosphate backbone

The Journal of Physical Chemistry ◽

10.1021/j100132a045 ◽

1993 ◽

Vol 97 (30) ◽

pp. 8092-8097 ◽

Cited By ~ 30

Author(s):

Anny Odile Colson ◽

Brent Besler ◽

Michael D. Sevilla

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Ionization Potentials ◽

Molecular Orbital Calculations ◽

Radical Ions ◽

Sugar Phosphate ◽

Phosphate Backbone

Download Full-text

Proposal of novel natural inhibitors of severe acute respiratory syndrome coronavirus 2 main protease: Molecular docking and ab initio fragment molecular orbital calculations

Biophysical Chemistry ◽

10.1016/j.bpc.2021.106608 ◽

2021 ◽

Vol 275 ◽

pp. 106608

Author(s):

Divya Shaji ◽

Shohei Yamamoto ◽

Ryosuke Saito ◽

Ryo Suzuki ◽

Shunya Nakamura ◽

...

Keyword(s):

Molecular Docking ◽

Severe Acute Respiratory Syndrome ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Fragment Molecular Orbital ◽

Main Protease ◽

Natural Inhibitors

Download Full-text