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.

Ämnesord

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

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

NATURVETENSKAP  -- Kemi (hsv//swe)

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

Nyckelord

computer simulations

quantum chemistry

DNA

lesioned DNA

enzymatic reactions

Theoretical chemistry

Teoretisk kemi

NATURAL SCIENCES

NATURVETENSKAP

Chemistry

Kemi

kemi

Chemistry

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)