The combination of high level ab initio and DFT methods in combination with fast force field techniques (QM/MM) will be used to analyze the subtleties that influence and distinguish the complexity of electronic states of the heme reactive intermediates in relation to the diversity of reaction channels in which they participate.
The focus is particularly on the second sphere interactions (H-bonding, local pH) and the proximal residue of the prosthetic group that control the activity of Compound 0, I and II.
By QM/MM modeling and analyzing the H-bonding network (i.e. using the ADF partition scheme) of MD-selected conformations, the PhD student will establish mechanisms that activates the intermediates and directs their reaction channels, but also how these mechanistic pathways maybe manipulated.
We are looking for a highly motivated and enthusiastic researcher with experience in computational chemistryand an MSc in an appropriate field.
Further information can be obtained from Prof. Dr. K. Lammertsma (K.Lammertsma [at] few.vu.nl, Phone: +31 20 59 87480) or Dr. A. W. Ehlers (AW.Ehlers [at] few.vu.nl, +31 20 598 7518).
Applications, including a motivation for carrying out this PhD project and a curriculum vitae can be submitted to
Prof. Dr. K. Lammertsma or Dr A. W Ehlers,
Faculty of Sciences, Division Chemistry, Vrije
Universiteit, De Boelelaan 1083, 1081 HV Amsterdam.
Application deadline: open until filled.
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