Conformational dynamics of the dimethyl phosphate anion in solution
作者： Eric Schwegler , Giulia Galli , François Gygi
DOI: 10.1016/S0009-2614(01)00604-2
关键词:
摘要: Abstract The conformational dynamics of the DNA phosphodiester linkage in solution is modeled by performing first principles molecular simulations dimethyl phosphate anion ((CH 3 O) 2 PO − or DMP ) water, presence a sodium cation. We observe changes solution, which are related to approach cation anionic oxygens . These demonstrate that counterion may play significant role driving transition between different conformers
harvard.edu
elsevier.com
sci-hub.se 参考文章(34)
Anthony John Kirby, The Anomeric Effect and Related Stereoelectronic Effects at Oxygen ,(1982)
R.J. Gregory Thatcher, Ronald Kluger, Mechanism and Catalysis of Nucleophilic Substitution in Phosphate Esters Advances in Physical Organic Chemistry Volume 25. ,vol. 25, pp. 99- 265 ,(1989) , 10.1016/S0065-3160(08)60019-2
Wolfram Saenger, Principles of Nucleic Acid Structure ,(1983)
Marshall D. Newton, A model conformational study of nucleic acid phosphate ester bonds. The torsional potential of dimethyl phosphate monoanion. Journal of the American Chemical Society. ,vol. 95, pp. 256- 258 ,(1973) , 10.1021/JA00782A055
B. Jayaram, M. Mezei, D. L. Beveridge, Monte Carlo study of the aqueous hydration of dimethylphosphate conformations Journal of Computational Chemistry. ,vol. 8, pp. 917- 942 ,(1987) , 10.1002/JCC.540080702
Nicola Marzari, Pier Luigi Silvestrelli, Michele Parrinello, David Vanderbilt, Maximally-localized Wannier functions for disordered systems: application to amorphous silicon Solid State Communications. ,vol. 107, pp. 7- 11 ,(1998) , 10.1016/S0038-1098(98)00175-6
Jan Florián, Vladimír Baumruk, Marek Štrajbl, Lucie Bednárová, Josef Štěpánek, IR AND RAMAN SPECTRA, CONFORMATIONAL FLEXIBILITY, AND SCALED QUANTUM MECHANICAL FORCE FIELDS OF SODIUM DIMETHYL PHOSPHATE AND DIMETHYL PHOSPHATE ANION The Journal of Physical Chemistry. ,vol. 100, pp. 1559- 1568 ,(1996) , 10.1021/JP9520299
Shawn E. Huston, Peter J. Rossky, Free energies of association for the sodium-dimethyl phosphate ion pair in aqueous solution The Journal of Physical Chemistry. ,vol. 93, pp. 7888- 7895 ,(1989) , 10.1021/J100360A031
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Bohdan Schneider, Martin Kabeláč, Pavel Hobza, Geometry of the Phosphate Group and Its Interactions with Metal Cations in Crystals and ab Initio Calculations Journal of the American Chemical Society. ,vol. 118, pp. 12207- 12217 ,(1996) , 10.1021/JA9621152