Chemistry Reference
In-Depth Information
3 Carbohydrate and
Trivalent Iron Ion
Interactions in the
Gas Phase and in
Aqueous Solution
Orkid Coskuner and Carlos A. González*
CONTENTS
3.1. Introduction..................................................................................................... 83
3.2. Methods........................................................................................................... 86
3.2.1. Car-Parrinello.Molecular.Dynamics.Simulations.............................. 87
3.2.2. Classical.Molecular.Dynamics.Simulations........................................ 87
3.2.3. Determination.of.the.Preferred.Conformation.for.Glycosidic.
Linkage................................................................................................ 88
3.3. Chemical.Reactivity.Calculations................................................................... 89
3.4. Results.and.Discussion.................................................................................... 91
3.4.1. Coordination.Chemistry.Studies.of.M.and.Fe 3+ .in.the.Gas.Phase...... 91
3.4.2. Coordination.Chemistry.Studies.of.M and.Fe 3+ .in.Aqueous.
Solution............................................................................................... 96
3.5. Conclusion..................................................................................................... 102
References.............................................................................................................. 103
3.1  INTRODUCTION
Carbohydrates.play.important.roles.in.many.diverse.areas.such.as.medicine,.nano-
biotechnology,. and. energy.. For. example,. the. selectivity. of. the. biological. recogni-
tion. process. of. a. bacterial. cell. wall. depends. on. the. carbohydrate. sequence. and.
conformation.since.these.molecules.are.the.primary.components.of.the.secondary.
cell.wall.[1-3]..Carbohydrates.also.play.crucial.roles.in.physiological.processes,.i.e.,.
energy.storage,.growth.of.cellular.components,.and.control.of.water.in.drought.and.
* . Contribution.of.the.National.Institute.of.Standards.and.Technology.
83
 
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