A simple low-cost simulation protocol for approximate localization of structural water molecules in DNA oligonucleotides

Journal of the Brazilian Chemical Society

Amarílis De V. Finageiv Neder¹  Marçal De Oliveira Neto¹ 

[1] ,Universidade de Brasília Instituto de Química Brasília DF ,Brazil

关键词: nucleic acids;    hydration;    quenched dynamics;    bound water;   

DOI  :  10.1590/S0103-50532005000400017

来源: SciELO

【 摘 要 】

Using a computational low-cost protocol by combining molecular mechanics energy minimization and molecular dynamics employing the OPLS-AA force field, we were able to reproduce the main structural features of the first hydration shell of double-helix DNA hetero-oligonucleotides in the A (1DPL) and B-conformations (1DPN and 1ENN), whose coordinates are available with atomic resolution from crystallographic data. Our simple protocol also reproduced the main hydration patterns of DNA homo-oligonucleotides in the B-conformation [(AT)12 and (CG)12], obtained before by computer simulation using a longer and more sophisticated molecular dynamics protocol. A preliminary model of the first hydration shell of oligonucleotides may be very useful to those interested in performing quantum-mechanical calculations of systems where hydration features are unknown at the molecular level; the model may also be used by crystallographers during refinement steps.

【 授权许可】

CC BY   
 All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License