A ‘bottom up’, ab initio computational approach to understanding fundamental photophysical processes in nitrogen containing heterocycles, DNA bases and base pairs

A systematic computational study of non-radiative decay pathways following UV excitation of selected heterocycles, DNA bases, nucleosides and base-pairs in the gas phase.

Download Full-text

ChemInform Abstract: A ′Bottom Up′, ab initio Computational Approach to Understanding Fundamental Photophysical Processes in Nitrogen Containing Heterocycles, DNA Bases and Base Pairs

ChemInform ◽

10.1002/chin.201638248 ◽

2016 ◽

Vol 47 (38) ◽

Author(s):

Barbara Marchetti ◽

Tolga N. V. Karsili ◽

Michael N. R. Ashfold ◽

Wolfgang Domcke

Keyword(s):

Ab Initio ◽

Computational Approach ◽

Dna Bases ◽

Base Pairs ◽

Bottom Up ◽

Photophysical Processes

Download Full-text

Ab Initio MP2 and Density Functional Theory Computational Study of AcAlaNH2Peptide Hydration: A Bottom-Up Approach

ChemPhysChem ◽

10.1002/cphc.201402222 ◽

2014 ◽

Vol 15 (13) ◽

pp. 2785-2793 ◽

Cited By ~ 13

Author(s):

Giuseppe Lanza ◽

Maria A. Chiacchio

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Computational Study ◽

Functional Theory ◽

Bottom Up

Download Full-text

A TDDFT Study of the Optical Response of DNA Bases, Base Pairs, and Their Tautomers in the Gas Phase

The Journal of Physical Chemistry A ◽

10.1021/jp044729w ◽

2005 ◽

Vol 109 (10) ◽

pp. 2373-2380 ◽

Cited By ~ 66

Author(s):

Argyrios Tsolakidis ◽

Efthimios Kaxiras

Keyword(s):

Gas Phase ◽

Optical Response ◽

Dna Bases ◽

Base Pairs

Download Full-text

DFT and Ab initio computational study on the reactivity sites of the GABA and its agonists, such as CACA, TACA, DABA, and muscimol: In the gas phase and dielectric media

International Journal of Quantum Chemistry ◽

10.1002/qua.22809 ◽

2010 ◽

Vol 111 (14) ◽

pp. 3938-3948

Author(s):

Goncagül Serdaroğlu

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Computational Study ◽

Dielectric Media

Download Full-text

Ab initio study of the structure of isocytosine-cytosine standard Watson-Crick base pairs in the gas phase and in water

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1998)69:1<37::aid-qua6>3.0.co;2-y ◽

1998 ◽

Vol 69 (1) ◽

pp. 37-47 ◽

Cited By ~ 18

Author(s):

N. U. Zhanpeisov ◽

J. Leszczynski

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Ab Initio Study ◽

Base Pairs

Download Full-text

Computational study of the transition state of the 2,4-dimethyl-2,4-pentanediol pyrolysis reaction in gas phase by ab initio methods

Journal of Computational Methods in Sciences and Engineering ◽

10.3233/jcm-140496 ◽

2014 ◽

Vol 14 (1-3) ◽

pp. 195-205

Author(s):

E. Echeverría ◽

J.A. Guaregua

Keyword(s):

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Computational Study ◽

Ab Initio Methods ◽

Pyrolysis Reaction

Download Full-text

Reverse Watson−Crick Isocytosine−Cytosine and Guanine−Cytosine Base Pairs Stabilized by the Formation of the Minor Tautomers of Bases. An ab Initio Study in the Gas Phase and in a Water Cluster

The Journal of Physical Chemistry A ◽

10.1021/jp9827126 ◽

1998 ◽

Vol 102 (50) ◽

pp. 10374-10379 ◽

Cited By ~ 41

Author(s):

Nurbosyn U. Zhanpeisov ◽

Jiří Šponer ◽

Jerzy Leszczynski

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Water Cluster ◽

Ab Initio Study ◽

Base Pairs

Download Full-text

Comprehensive evaluation of medium and long range correlated density functionals in TD-DFT investigation of DNA bases and base pairs: gas phase and water solution study

Molecular Physics ◽

10.1080/00268976.2010.496741 ◽

2010 ◽

Vol 108 (21-23) ◽

pp. 3131-3146 ◽

Cited By ~ 17

Author(s):

Manoj K. Shukla ◽

Jerzy Leszczynski

Keyword(s):

Gas Phase ◽

Long Range ◽

Comprehensive Evaluation ◽

Water Solution ◽

Dna Bases ◽

Density Functionals ◽

Base Pairs ◽

Solution Study ◽

Td Dft

Download Full-text

An IRMPD spectroscopic and computational study of protonated guanine-containing mismatched base pairs in the gas phase

Physical Chemistry Chemical Physics ◽

10.1039/c9cp06393e ◽

2020 ◽

Vol 22 (5) ◽

pp. 2999-3007

Author(s):

Ruodi Cheng ◽

Estelle Loire ◽

Jonathan Martens ◽

Travis D. Fridgen

Keyword(s):

Gas Phase ◽

Base Pair ◽

Computational Study ◽

Base Pairs ◽

Infrared Multiple Photon Dissociation

Infrared multiple photon dissociation spectroscopy has been used to probe the structures of the three protonated base-pair mismatches containing 9-ethylguanine (9eG) in the gas phase. Some of these protonated base-pairs have been identified in RNA.

Download Full-text

An ab initio study of model triazene-based anticancer agents

Canadian Journal of Chemistry ◽

10.1139/v10-023 ◽

2010 ◽

Vol 88 (8) ◽

pp. 709-715 ◽

Cited By ~ 4

Author(s):

Katherine G. Doucet ◽

Julie F. Glister ◽

Cory C. Pye

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Anticancer Agents ◽

Computational Study ◽

Transition States ◽

Ab Initio Study

A computational study of a series of model triazene-based anticancer agents based on methyl- and amidyl-substituted 5-(1-triazenyl)imidazoles has been carried out, including the drugs Dacarbazine, Temozolomide, and Mitozolomide. A number of different conformers are analyzed. The transition states for the gas-phase and water-mediated triazene tautomerization reaction are found and the barriers are determined.

Download Full-text