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Author(s) -
Giudice Emmanuel,
Várnai Péter,
Lavery Richard
Publication year - 2001
Publication title -
chemphyschem
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/1439-7641(20011119)2:11<635::aid-cphc635>3.0.co;2-#
Subject(s) - chemistry , materials science
The cover picture shows the results of a molecular dynamics simulation of base‐pair opening within DNA, a process involved in many crucial biological functions. Bases break their Watson–Crick hydrogen bonds and create nonclassical interactions along the opening pathways into the major (positive angles) and minor (negative angles) grooves. In the centre, the free energy variation [kcal mol −1 ] is shown as a function of the base opening angle [°] for thymine (solid blue line) and adenine (dotted pink line). Surrounding this are molecular graphics of the base conformation at selected opening angles. An analysis of the reorganisation of the water molecules (blue dots) reveals the formation of a solvent channel through the duplex for large opening angles. Further details are given in the contribution by Giudice et al. on pages 673–677.