Ab initio molecular dynamics study of the hydration of the formohydroxamate anion

Leung, Kevin

doi:10.1016/j.bpc.2006.04.001

Cited by 8 publications

(1 citation statement)

References 32 publications

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“…For the latter, one can define a “solvent‐accessible surface,” calculating all distances between the oxygen atoms of all water molecules and each atom within the carbonate ion and searching for each shortest distance to define the coordination. Another method to solve this problem has been proposed based on allowing/removing double counting of solvent molecules 24. The solvent‐accessible surface can be applied to evaluate both structural and dynamical properties by means of specific radial distribution functions (RDFs), coordination number distributions (CNDs), angular distribution functions (ADFs), and ligand mean residence times (MRTs) of the bicarbonate ion.…”

Section: Methodsmentioning

confidence: 99%

Ab Initio quantum mechanical charge field study of hydrated bicarbonate ion: Structural and dynamical properties

2009

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The ab initio quantum mechanical charge field molecular dynamics (QMCF MD) formalism was applied to simulate the bicarbonate ion, HCO(3)(-), in aqueous solution. The difference in coordination numbers obtained by summation over atoms (6.6) and for the solvent-accessible surface (5.4) indicates the sharing of some water molecules between the individual atomic hydration shells. It also proved the importance to consider the hydration of the chemically different atoms individually for the evaluation of structural and dynamical properties of the ion. The orientation of water molecules in the hydration shell was visualized by the theta-tilt surface plot. The mean residence time in the surroundings of the HCO(3)(-) ion classify it generally as a structure-breaking ion, but the analysis of the individual ion-water hydrogen bonds revealed a more complex behavior of the different coordination sites.

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Section: Methodsmentioning

confidence: 99%