Multiscale QM/MM molecular dynamics study on the first steps of guanine damage by free hydroxyl radicals in solution

Journal of Physical Chemistry A

Volumn 116, Issue 15, 2012, Pages 3940-3945

  Abolfath, Ramin M ^a,b,h   Biswas, P K ^c,d   Rajnarayanam, R ^e   Brabec, Thomas ^b   Kodym, Reinhard ^f   Papiez, Lech ^g  

^a UNIVERSITY OF TEXAS AT DALLAS   (United States)

^b UNIVERSITY OF OTTAWA   (Canada)

^c TOUGALOO COLLEGE   (United States)

^d NATIONAL HEART LUNG AND BLOOD INSTITUTE   (United States)

^e UNIVERSITY AT BUFFALO   (United States)

^f UNIVERSITY OF TEXAS SOUTHWESTERN MEDICAL CENTER   (United States)

^g INDIANA UNIVERSITY   (United States)

^h YALE UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ANGULAR ANISOTROPY; CHEMICAL PATHWAYS; COMPUTATIONAL COSTS; DNA BASIS; DOUBLE STRANDED DNA; FREE HYDROXYL RADICALS; HYDROGEN-ABSTRACTION; IDENTICAL SYSTEMS; IN-VACUUM; INDIRECT EFFECTS; MECHANICAL SIMULATIONS; MOLECULAR MECHANICALS; MOLECULAR UNITS; MULTISCALES; OH RADICAL; PRESENCE OF WATER; QUANTUM SIMULATIONS; RELATIVE ORIENTATION; WATER MOLECULE;

ABSTRACTING; FREE RADICALS; HYDROGEN; HYDROGEN BONDS; IONIZING RADIATION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; POSITIVE IONS; QUANTUM CHEMISTRY; QUANTUM THEORY; REACTION KINETICS;

DNA;

DNA; GUANINE; HYDROXYL RADICAL;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; SOLUTION AND SOLUBILITY;

DNA; GUANINE; HYDROXYL RADICAL; MOLECULAR DYNAMICS SIMULATION; SOLUTIONS;

EID: 84860122603     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp300258n     Document Type: Article

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