Job description
The project aims to address long-standing mechanistic disparities of the catalytic cycles (i.e., electron transfer; binding, transport, and activation of molecular oxygen; and the actual catalytic reactions) using state of the art theoretical methods. 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 may be manipulated.
Requirements
We are looking for a highly motivated and enthusiastic researcher with experience in computational chemistry and an MSc in an appropriate field.
Information
Further information can be obtained from Prof. Dr. K. Lammertsma (K.Lammertsma@ few.vu.nl, Phone: +31 20 59 87480) or Dr. A. W. Ehlers (AW.Ehlers@few. vu.nl, +31 20 598 7518).
A detailed description of the position can be found on our web site:
http://www.chem. vu.nl/en/ sec/oac/vacancie s.html
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.
[sursa beasiswa]
