Early Stage Researcher 1 (CNRS)

Project title: Development and applications of new solid-state NMR methods for paramagnetic inorganic complexes

Host laboratory: High-field NMR center, Ecole Normale Supérieure de Lyon (France)

Supervisors: Guido Pintacuda (guido.pintacuda@ens-lyon.fr) / Lyndon Emsley (lyndon.emsley@ens-lyon.fr)

Starting date: September 2013 (36 months)

PhD enrollment: Ecole Normale Supérieure de Lyon (France)

Objectives: Development of new rf irradiation schemes suitable for handling large anisotropic, fast relaxing paramagnetic signals

Tasks and methodology:

•design of new irradiation elements - notably, adiabatically modulated rf pulses - to manipulate the broad anisotropic patterns of the paramagnetic signals;

•combination of these elements in complex schemes - with the help of very fast MAS - to provide high-dimensional correlations, useful to increase the resolution, to assign signals close to a metal centre, to obtain spatial proximities between nuclei, and finally to quantitatively measure long-range paramagnetic effects

•new hardware (Bruker Biospin) and theoretical models (Stockholm University) will help acquisition and interpretation of these paramagnetic effects.

Planned secondments:

Bruker Biospin (3months): testing new hardware; University of Cambridge (3 months): preparation of paramagnetic catode materials; Stockholm University (3months): development of new theoretical models.

Salary: 56000 euros per year including mobility allowance.

Early Stage Researcher 2 (Technische Universität Berlin)

Project title: Periodic solid-state calculations of paramagnetic NMR shift tensors using advanced DFT methods

Host laboratory: Institut für Chemie, Technische Universität Berlin (Germany)

Supervisor: Martin Kaupp (martin.kaupp@tu-berlin.de)

Starting date: September 2013 (36 months)

PhD enrollment: Technische Universität Berlin (Germany)

Objectives: Modern QC implementation of pNMR shifts for periodic solids and surfaces within the CP2K code -Validation of implementation for suitable test cases of solids and surface adsorption sites - Application to Li/Fe solids related to battery materials - Application to supported catalysts

Tasks and methodology:

•Extension of CP2K for open-shell orbital shielding term, combination with HFC and g-tensor terms

•Evaluating extensions by ZFS term for S > ½, inclusion of novel terms developed by OULU

1. •Construction of suitable test cases for both bulk solids and surface adsorption sites
   

2. •Applications
   

Planned secondments:

ETH (3 months): implementation work with VR3 and setup of test systems for supported catalysts; University of Cambridge (3 months): setup of test systems and applications to bulk solids; Giotto Biotech (3 months): application of the developed approaches to catalysts of biochemical interest

Salary: 46000 euros per year including mobility allowance.

Early Stage Researcher 3 (University of Oulu)

Project title: Paramagnetic NMR theory interfacing experiments: interpretation and excited states 

Host laboratory: NMR Research Group, Department of Physics, University of Oulu (Finland)

Supervisor: Juha Vaara (juha.vaara@oulu.fi)

Starting date: September 2013 (36 months)

PhD enrollment: University of Oulu (Finland)

Objectives: Extension of the current procedure for calculating pNMR shifts for the strong spin-orbit coupling case -

Formulation of the modern pNMR theory in a form suitable for experimental spectral analysis - Extension of the computational methodology from ground-state manifold to low-lying excited state contributions

Tasks and methodology:

•Formal theoretical and conceptual treatment of the objectives, involving generalised ESR tensors, experimentally interesting PCS shifts and novel terms transforming similarly, coupling of more than one electronic manifold (different and same spin)

1. •Implementation and model calculations in the Mathematica software
   

2. •Implementation into first-principles quantum-chemical software in collaboration with pNMR partners
   

Planned secondments:

Technische Universität Berlin (3 months): inclusion of strong spin-orbit coupling effects; Bruker Biospin (3 months): optimal control theory for paramagnetic applications; Univ. Bratislava (3 months): inclusion of excited-state contributions

Salary: 57000 euros per year including mobility allowance.

Early Stage Researcher 4 (University of Cambridge)

Project title: New NMR methods for paramagnetic materials for batteries

Host laboratory: Department of Chemistry, University of Cambridge (UK)

Supervisor: Clare P. Grey (cpg27@cam.ac.uk)

Starting date: October 2013 (36 months)

PhD enrollment: University of Cambridge (UK)

Objectives: To develop novel NMR approaches to study paramagnetic battery materials including methods to obtain spectra under conditions where fast MAS is not possible or at high magnetic field strengths - to develop and apply a wide range of correlation experiments (e.g. 6Li-7Li, 1H-2H) to remove the line broadening due to large bulk magnetic susceptibility effects and/or help spectral assignments - Low temperature NMR and DNP studies of battery materials - Theoretical calculations of paramagnetic shifts

Tasks and methodology:

• Apply adiabatic pulse methods developed by the Lyon group to build pulse sequences

1. •Apply NMR methodologies to investigate battery electrodes and paramagnetic-solid – liquid and paramagnetic solid – diamagnetic interface.
   

2. •Develop NMR programs to extract distance information from dipolar couplings. 
   

Planned secondments:

Technische Universität Berlin (6months): DFT based calculations of NMR parameters; Bruker Biospin (3months): Low temperature NMR and DNP experiments. 

Salary: 64000 euros per year including mobility allowance.

Early Stage Researcher 5 (Slovak Academy of Sciences)

Project title: Fully relativistic paramagnetic NMR theory: development, interpretation and applications

Host laboratory: Institute of Inorganic Chemistry, Slovak Academy of Sciences (Slovakia)

Supervisor: Vladimir Malkin (vladimir.malkin@savba.sk)

Starting date: September 2013 (36 months)

PhD enrollment: Comenius University, Bratislava (Slovakia)

Objectives: Formulation of the relativistic pNMR theory in a form suitable for experimental spectral analysis - Improvement of efficiency of the current program for fully relativistic calculations of pNMR shifts - Pilot applications of developed approaches on experimental problems suggested by partners

Tasks and methodology:

•Improvement of 4-component relativistic methodology for calculations of EPR and NMR parameters

1. •Rewriting some parts of the ReSpect code to improve efficiency
   

2. •Implementation of developed methods into first-principles quantum-chemical software ReSpect
   

Planned secondments:

University of Oulu (6 months): analysis of different approaches for inclusion of excited states into computational scheme;

Giotto Biotech (3 months): application of the developed approaches to systems of real chemical interest

Salary: 38000 euros per year including mobility allowance.

Early Stage Researcher 6 (Consorzio Interuniversitario Risonanze Magnetiche di Metallo Proteine)

Project title: An integrated structural approach to flexible multidomain proteins 

Host laboratory: Department of Chemistry and Centro di Risonanze Magnetiche, University of Florence (Italy)

Supervisor: Giacomo Parigi (parigi@cerm.unifi.it)

Starting date: November 2013 (36 months)

PhD enrollment: University of Florence (Italy), PhD in Structural Biology

Objectives: Attachment of a rigid paramagnetic tag to a selected multidomain protein. Rigidity of the attached tag is monitored through collection of pseudocontact shifts and residual dipolar couplings - Estimate of the interdomain mobility from the paramagnetic restraints obtained through NMR measurements - Maximum occurrence analysis of the possible protein conformations, providing information on the amplitude of the motion and the likely most preferred protein conformations - Analysis of possible drugs and mode of binding.

Tasks and methodology:

•Design and production of a mutated multidomain protein with rigid domains that in solution are relatively free to move with respect to one another

•Attachment of paramagnetic lanthanide ions (like TmIII, TbIII, DyIII) to make the selected protein paramagnetic

1. •Measurement of the pseudocontact shifts and residual dipolar couplings through NMR experiments
   

2. •Use of the MaxOcc program to calculate the maximum occurrence values of protein conformations
   

Planned secondments:

Leiden University (3 months): attachment of a paramagnetic lanthanide tag to a protein target; ZoBio (6 months): drug discovery studies on a paramagnetically tagged protein

Salary: 50000 euros per year including mobility allowance.

Early Stage Researcher 7 (Stockholm University)

Project title: First principles simulations of NMR relaxation derived from Quantum Chemical (QC) calculations of Zero-Field Splitting (ZFS)  sampled over ab initio molecular dynamics (MD) simulations

Host laboratory: Department of Materials and Environmental Chemistry, Stockholm University (Sweden)

Supervisors: Jozef Kowalewski (jozef.kowalewski@mmk.su.se) / Michael Odelius (lodelius@fysik.su.se)

Starting date: September 2013 (36 months)

PhD enrollment: Stockholm University (Sweden)

Objectives: Development of QC  procedures for calculation of ZFS in lanthanides - MD simulations and ZFS sampling in Gd(III) systems of interest for MRI - Theoretical simulations of NMR relaxation from first principles

Tasks and methodology:

•Evaluating various DFT and ab initio methods for calculations of ZFS in GdIII and other  lanthanides

1. •Classical & ab initio MD simulations for aqueous GdIII and its chelate complexes in water; sampling of ZFS
   

2. •Modelling NMR relaxation from first principles (MD/QC ). Evaluation against experimental NMR data
   

Planned secondments:

Slovak Academy of Sciences (3 months): development/evaluation of the QC tools; CIRMMP (3 months): experimental NMRD profiles; Giotto Biotech (3 month): applications of relaxation theory in industrial environment

Salary: 57000 euros per year including mobility allowance.

Early Stage Researcher 8 (Leiden University)

Project title: Assignment of NMR spectra of large tagged proteins on the basis of pseudocontact shifts

Host laboratory: Leiden Institute of Chemistry, Leiden University (the Netherlands)

Supervisor: Marcellus Ubbink (m.ubbink@chem.leidenuniv.nl)

Starting date: September 2013 (36 months)

PhD enrollment: Leiden University (the Netherlands)

Objectives: To develop the use of new rigid tags which introduce paramagnetic ions into diamagnetic proteins to assist in the assignment and structural calculation procedures - Protocol and software programme for the assignment of protein NMR spectra solely on the basis of pseudocontact shifts obtained with paramagnetic tags and a crystal structure of the protein

Tasks and methodology:

• Obtain tagged samples of several large protein samples and measure pseudocontact shifts.

1. •Implement and improve first version of assignment software (PARAsign) for application to large proteins
   

2. •Together with ER3, apply the method to a relevant protein-ligand system to determine complex structure.
   

Planned secondments:

Giotto Biotech (3 months): test the assignment program on a medium-sized proteins with tags; AstraZeneca (6 months): apply the newly developed strategy to a therapeutic relevant target together with ER3

Salary: 50000 euros per year including mobility allowance.

Early Stage Researcher 9 (ETH)

Project title: Characterization of functional materials based on paramagnetic metal centers with application in catalysis and bio-imaging

Host laboratory: Institute for Inorganic Chemistry, ETH Zürich (Switzerland)

Supervisor: Christophe Copéret (ccoperet@inorg.chem.ethz.ch)

Starting date: October 2013 (36 months)

PhD enrollment: ETH Zürich (Switzerland)

Objectives: Characterisation of surface sites of well-defined supported Lanthanide surface complexes by paramagnetic NMR to establish structure/luminescent property relationship -  Characterisation of surface sites of catalysts with paramagnetic centres to establish structure/luminescent property relationship

Tasks and methodology:

•Preparation of well-defined supported single-site species with paramagnetic centres, in particular Lanthanides (choice of support and anchoring) via Controlled surface chemistry to obtain luminescent materials.

1. •Characterisation of surface sites by multidisciplinary approach (IR, EXAFS, computational approach) and pNMR
   

2. •Generalisation of the approach to a wide range of surface species with paramagnetic centres such as catalysts based on first row transition metals (Ti, Cr, Fe, Co, Ni)
   

Planned secondments:

CNRS (3 months) and Bruker Biospin (3 months): use of novel ssNMR pulse sequences and equipment (these collaborations require alternative synthesis, characterization and interpretation of data, which are best achieved by stay of a month for measurement and evaluation of data, followed by period of synthesis and preparation prior to the subsequent measurement); Slovak Academy of Sciences (3 months): computation of lanthanide properties

Salary: 53000 euros per year including mobility allowance.

Early Stage Researcher 10 (CNRS)

Project title: Dynamics and reactivity at the core of a paramagnetic metalloprotein or in paramagnetically-tagged proteins

Host laboratory: High-field NMR center, Ecole Normale Supérieure de Lyon (France)

Supervisors: Guido Pintacuda (guido.pintacuda@ens-lyon.fr) / Lyndon Emsley (lyndon.emsley@ens-lyon.fr)

Starting date: September 2013 (36 months)

PhD enrollment: Ecole Normale Supérieure de Lyon (France)

Objectives: Exploration of structure and reactivity of metal centers which are at the core of substrate binding and biochemical catalysis in large Fe-S or Co-containing metalloproteins, or in paramagnetically-tagged samples

Tasks and methodology:

•preparation of suitably labelled paramagnetic metalloproteins for NMR studies in the solid state measurement of Fermi contact shifts experienced by the nuclei closely connected to the paramagnetic centre in Fe-S or Co enzymes

1. •calculation and refinement of the molecular structure by coupling DFT calculation, MD simulations and NMR hyperfine observable as structural probes
   

2. •protocols for paramagnetic labelling and for the determination of solid proteins that simultaneously provide information not only on the conformation of the molecule, but also on the intermolecular packing in the solid phase
   

Planned secondments:

Giotto Biotech (3 months): sample preparation; ZoBio (4 months): protein tagging; Technische Universität Berlin (2months): simulations

Salary: 56000 euros per year including mobility allowance.

Experienced Researcher 1 (Bruker BioSpin)

Project title: Low T ultra-fast magic angle spinning of paramagnetic materials

Host laboratory: Probe R&D and NMR application departments, Bruker Biospin, Rheinstetten (Germany)

Supervisor: Frank Engelke (Frank.Engelke@bruker-biospin.de) and Sebastian Wegner (Sebastian.Wegner@bruker-biospin.de)

Starting date: January 2014 (24 months)

Objectives: Extension of the VT capabilities of currently available cooling devices (BCUX) and fast 1.3 mm MAS probes, development of ideas for the realization of DNP under ultra-fast MAS, and its evaluation in Bruker’s application laboratories, and. developing pulse sequences suitable for paramagnetic systems as well as integrating these pulse sequences in the Bruker software Topspin

Tasks and methodology:

•participating in the development of a new probe capable of spinning at ultra-fast MAS at low T

1. •testing the performance of the new hardware on a number of model solid systems including catode materials and inorganic catalysts
   

2. •explore sample preparation protocols which are optimally suited for DNP NMR, including existing and new radicals, paramagnetic metals, multi-radicals and mixed radical/metal systems, glassy media and concentrations and/or dilutions
   

Planned secondments:

University of Cambridge (3 months) and ETH Zürich (3 months): testing the performance of new prototype probe on model systems such as catode materials and inorganic catalysts.

Salary: 65000 euros per year including mobility allowance.

Experienced Researcher 2 (Giotto Biotech)

Project title: Paramagnetic effects for metalloprotein structures in solution and in crystals

Host laboratory: Giotto Biotech, Sesto Fiorentino (Italy)

Supervisor: Claudio Luchinat (luchinat@cerm.unifi.it)

Starting date: May 2013 (24 months)

Objectives: Design and production of suitably [13C/15N/2H]-labelled metalloproteins for NMR studies in solution and in the solid-state - Optimization of protocols for protein production and metal substitution strategies - Tests of efficiency of paramagnetic binding tags from the collection of the paramagnetic restraints

Tasks and methodology:

•Mutations will be planned and performed on selected proteins to make them paramagnetic

1. •Strategies for the attachment of paramagnetic tags and for metal substitutions will be studied by changing the protein conditions and the mutation sites
   

2. •Measurements of pseudocontact shifts through solid state NMR and of residual dipolar couplings through NMR in solution will provide an assessment of the quality of the produced paramagnetic protein
   

Planned secondments:

CNRS (3 months): pNMR spectra of paramagnetic microcrystalline proteins; Technische Universität Berlin (3 months): Predictions of pNMR parameters on paramagnetic proteins

Salary: 72000 euros per year including mobility allowance.

Experienced Researcher 3 (AstraZeneca)

Project title: Paramagnetic tags for drug discovery

Host laboratory: Discovery Sciences, Structure & Biophysics, AstraZeneca, Mölndal (Sweden)

Supervisor: Tomas Åkerud

Starting date: January 2014 (24 months)

Objectives: To enable more efficient synthetic chemistry efforts in drug discovery by determining the relative orientation of small molecule ligands to at least one drug target protein - To show that this can be achieved within a time-frame that is compatible with time-lines in a drug-discovery programme

Tasks and methodology:

• Production of drug target protein with lanthanide binding tags rigidly attached

1. •Determination of pseudo-contact shift (PCS) tensors for the lanthanide tagged proteins
   

2. •Detection of transferred PCSs for several ligands
   

3. •Structure calculations based on PCSs. Comparison with known crystal structures to assess quality of PCS-based structures
   

Planned secondments:

CIRMMP (3 months): collaboration for acquisition and analysis of the NMR spectra; Leiden University (6 months): production of macromolecules with a paramagnetic tag attached to it, and characterization of the small molecule interaction together with ESR8

Applications: Please visit http://www.astrazeneca.se/karriar/ledig-tjnstervacancies/job-search--en, search for the ad (state the position´s number: MOL0000013L in "Job Number") and follow the instructions to apply.

Salary: 81000 euros per year including mobility allowance.

pNMR is seeking to recruit 10 Early Stage and 3 Experienced Researchers with backgrounds ranging from chemistry  and life sciences to physics and materials sciences to be trained in multiple aspects within the field of NMR spectroscopy of paramagnetic systems. Individual research projects range from the development of new experimental NMR techniques and quantum-chemical theory/software for the calculation of NMR parameters to applications in life sciences, drug discovery, catalysis and materials sciences. 

The PhD student openings (easy stage researchers) cover a 3-year research position in the frame of a doctoral program. In some countries a full PhD program requires four years. Funding for a fourth year is guaranteed by the employing University.

The Post-Doctoral (experienced researcher) positions cover up to 2-year projects  and will be located primarily in the private sector. All projects will include research secondments at other partner institutions. Integral to the research-based training programme is the series of workshops, practical training courses, international conferences, and outreach actions, located at the different sites.

Eligibility criteria:

PhD student positions (early stage researchers): Applicants must have less than 4 years research experience (defined from the end of a first degree), and a Masters degree in physics, biophysics, chemistry, biology, biomedical sciences, or materials sciences.

Post-Doctoral positions (experienced researchers): Applicants must 1) be in possession of a doctoral degree, independently of the time taken to acquire it, or must have at least four years of full-time equivalent research experience and 2) must have less than five years of full-time equivalent research experience.

All applicants must NOT have resided or carried their main activity (work, studies, etc.) in the country of the host laboratory for more than 12 months in the 3 years immediately prior to recruitment.

pNMR is committed to equal opportunities, and encourages applications from Minority Group Members and Women.

Expected starting date: Autumn 2013

Latest application date: April 30th, 2013 (October 1st, 2013 for ER3)

Funding: PhD (early stage researcher) fellowships are for 3 years, with a generous salary in accordance with the standard Marie Curie rates (at approximately €46000-65000 per year including mobility allowance - rates for individual countries are obtained by applying country-specific correction coefficients, and are subject to the host country tax deductions). University fees (where applicable) will be paid by the student from this allowance. A fourth year is funded according to standard salaries for PhD students in the respective countries.

Post-Doctoral (experienced researcher) fellowships are for 2 years, at approximately €65000-81000 per year including mobility allowance. 

Applicants must apply before the deadline by sending their CV, motivation letter and one or more letter of recommendations to both the coordinator (guido.pintacuda@ens-lyon.fr) and the PIs of the preferred node/position(s) (applicants may mention in their application more than one possible host institution, in the order of preference). 

PhD applications will also be expected to apply and be accepted to a relevant university within the network. Once admitted into the pNMR network, they will be assisted in this process.