Solvating, manipulating, damaging, and repairing DNA in a computer

• This work highlights four different topics in modeling of DNA: (i) the importance of water and ions together with the structure and function of DNA; the hydration structure around the ions appears to be the determining factor in the ion coordination to DNA, as demonstrated in the results of our MD simulations; (ii) how MD simulations can be used to simulate single molecule manipulation experiments as a complement to reveal the structural dynamics of the studied biomolecules; (iii) how damaged DNA can be studied in computer simulations; and (iv) how repair of damaged DNA can be studied theoretically.

Subject headings

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Keyword

computer simulations

quantum chemistry

DNA

lesioned DNA

enzymatic reactions

Theoretical chemistry

Teoretisk kemi

NATURAL SCIENCES

NATURVETENSKAP

Chemistry

Kemi

kemi

Chemistry

Publication and Content Type

ref (subject category)

art (subject category)