PostDoc - In silico design and assessment of novel polyelectrophylic chemistry agents (Closed)

The successful applicant should possess a Ph.D. in computational chemistry or related fields pertinent to this position. Prior experience with UNIX/Linux and DFT calculations, particularly in transition state and reaction pathway searches, is mandatory. Familiarity with post-Hartree-Fock methods is advantageous. Relevant knowledge and practical experience in generating and optimizing Gaussian exponents are desired. Experience in QM/MM calculations and/or general molecular dynamics in biochemical settings is highly advantageous.

Molecular calculations

• Total energies, optimisation to minimum and transition state, vibrational frequencies, dipole momentum, atomization energies, topological analysis (QTAIM and NBO), charge distribution (Mulliken, QTAIM, Chelp, ChepG and MK method), bond order analysis (BDI, BOwi, BOnrt, BOnao and BOnlmo) and thermochemical analysis. Level of Theory
• Density Functional Theory (DFT)
• Configuration Interaction with Single and Double Substitution (CISD)
• Coupled‐Cluster Singles, Doubles, and Perturbative Triples (CCSD(T)) Computing Gaussian 16 and GaussView 06 software packages, operational system Linux-OPENSUSE (including CLI), Amber, AmberTools, Maestro suit (LigPrep, Glide, Protein Preparation Wizard and Epik), ATOM-SCF.

• Contract duration: 6 months
• Estimated annual gross salary: Salary is commensurate with qualifications and consistent with our pay scales
• Target start date: 2024/06/10

We provide a highly stimulating research environment, and unique professional career development opportunities.

We offer and promote a diverse and inclusive environment and welcomes applicants regardless of age, disability, gender, nationality, ethnicity, religion, sexual orientation or gender identity.

The hosting research group is interested in both experimental and computational bioorganic chemistry. Among other findings, the group has published important papers on the design and synthesis of novel compounds against melanoma and colon cancer metastasis. Within this field, the group has also studied the structure of integrins in active and closed conformations. The group has also published on the chemical synthesis of inhibitors of epigenetic targets such as histone deacetylases (HDACs) and on the mechanism of action of DNA methyl transferases (DNMTs). The hosting research group has also a considerable expertise in the design and photophysical assessment of novel fluorophores. Many of these reactions are based on high order (8+2) cycloadditions and have demonstrated very good properties in the synthesis of novel fluorescent sensors.

We collaborate with the group of Prof. Cossío at the Department of Organic Chemistry I which is the ideal environment for reaching the research and training objectives of this research project. The group focuses on (i) computational chemistry and molecular modelling of small molecules and their interaction patterns with biological targets of relevance in oncology; and (ii) chemical synthesis of novel chemical entities for their application in oncology.The laboratories of the research group coordinated by Prof. Cossío are equipped with most modern experimental infrastructures required for modern chemical synthesis, purification and adequate characterization of organic compounds and transition metal complexes.

Interested candidates should submit an updated CV and a brief statement of interest to the following application email below. 

Reference letters are welcome but not indispensable.

The reference of the specific opening to which the candidate is applying should be stated in the subject line, and the application must be received before the application deadline.

Although candidates are welcome to contact the project supervisors to know further details about the proposed research activity, please be aware that the application will be evaluated only if it is submitted directly to the email address listed below as application email.

• Reference: 2024/17
• Application deadline: 2024/05/30
• Application email: jobs.research@dipc.org

Applications received by the deadline will be evaluated by a Committee designed by the DIPC board on the basis of the following criteria:

• CV of the candidate (40%)
• Adequacy of the candidate’s scientific background to the project (40%)
• Reference letters (10%)
• Other: Diversity in gender, race, nationality, etc. (10%)

Evaluation results will be communicated to the candidates soon after. Positions will only be filled if qualified candidates are found.

The DIPC may revoke its decision if the candidate fails to join by the appointed time, in which case the position will be awarded to the candidate with the next highest score, provided it is above 50 (out of 100).

However, the selected candidate may keep the position if, in the opinion of the Selection Committee, the candidate duly justifies the reasons why he or she cannot join before the specified deadline, and as long as the project allows it.