Computational studies of the gas-phase thermochemical properties of modified nucleobases.
In this Synopsis, we highlight some recent computational studies of the gas-phase thermochemical properties of modified nucleobases. Although this field is relatively nascent, we aim herein to show a few examples of insights that have already been gained by gas-phase calculations. We focus on modified nucleobases that are substrates for enzymes that excise damaged bases from DNA. Because these enzymes have hydrophobic active sites, calculations in the "ultimate" nonpolar environment of the gas phase prove to be particularly relevant, providing insight into enzyme mechanism.
Department of Chemistry and Chemical Biology Rutgers, The State University of New Jersey , New Brunswick, New Jersey 08901, United States.
Mu
M
Chen
Jeehiun K
JK
Lee
D020029:Base Pairing; D003198:Computer Simulation; D004247:DNA / Q000737:chemistry*; D005740:Gases / Q000737:chemistry*; D057927:Hydrophobic and Hydrophilic Interactions; D011684:Purine Nucleosides / Q000737:chemistry*; D011741:Pyrimidine Nucleosides / Q000737:chemistry*; D013816:Thermodynamics
D005740:Gases; D011684:Purine Nucleosides; D011741:Pyrimidine Nucleosides; D004247:DNA