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Up Directory CCL 22.06.04 Postdocs, Computational Chemistry, University of L'Aquila, L'Aquila/Rome, IT
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To: jobs at ccl.net
Date: Sat Jun 4 05:28:51 2022
Subject: 22.06.04 Postdocs, Computational Chemistry, University of L'Aquila, L'Aquila/Rome, IT
Call for 2 postdoctoral fellowships in Computational Chemistry 
at The University of LAquila

The University of LAquila (Italy) is inviting applications for 
two postdoctoral positions at the Department of Physical and 
Chemical Science with expected starting date in September, 2022. 
The first appointment is for one year and the fellowships can be renewed. 
A brief description of the projects is provided below, along with the requirements and application details.

Project 1. Systematic parameterization of classical force fields for 
drug-like molecules from quantum chemical data. 

The main objective of the project is the development of force fields 
for the semiclassical study of the interactions between biological macromolecules 
and molecules of potential pharmaceutical interest. The candidate is initially
 expected to develop, through quantum-chemical methodologies in the field 
of density functional theory, a set of parameters to be used in classical 
force fields for a very large set of molecules. This set of parameters will 
be subsequently refined on the basis of comparisons with experimental 
(spectroscopic/thermodynamic) observables. 
In the second part of the project, the developed force fields will be used 
to produce molecular dynamics simulations of drug-receptor complexes with
 the aim of calculating accurate binding free energies. 

The project will be conducted in close collaboration with the pharmaceutical 
company Domp which is based in L'Aquila.
Given the inherent interdisciplinarity of the project, the successful candidates 
will work in a friendly and multi-disciplinary environment, collaborating 
closely with pharmaceutical partners and a leading research group from 
the ICCOM-CNR of PISA.

Project team: Prof. Isabella Daidone and Prof. Massimiliano Aschi 
(Internal supervisors, University of LAquila, Italy); Domenico Bonanni 
(Domp, Italy); Prof. Giacomo Prampolini (ICCOM-CNR, Italy).

Candidate Requirements: The successful applicants should possess a PhD in 
computational chemistry or related disciplines, excellent research 
accomplishment and very good communication skills in written and spoken 
English.

Desired qualifications: The project is extremely wide-ranging and experience 
in one or more of the following areas would be advantageous: 
electronic structure calculations; molecular dynamics simulations; 
use of supercomputing facilities.

Duration of the fellowship: The position is for one year with the possibility 
for renewal and is expected to start on September 1st, 2022.

Application: The call can be found here:
https://www.univaq.it/include/utilities/blob.php?table=assegni_ricerca&id=727&item=bando

The application form can be found here: 
https://pica.cineca.it/univaq/dsfc2022-a012/

The deadline is on the 10th of June 2022


Project 2. Study of structural and dynamical properties of water and aqueous 
electrolyte solutions under confinement (molecular/macromolecular crowding)
 by means of classical and mixed quantum/classical computational approaches.


The aim of the project is the study of structural and dynamical properties
 of water and aqueous electrolyte solutions in molecular/macromolecular 
crowding by means of a combined experimental/computational approach. 
Molecular and macromolecular crowders of interest for the developing of 
low-cost and eco-friendly aqueous electrolytes with a wide voltage window
 will be chosen. These properties  are critical to achieve safe, 
high-energy and sustainable Li-ion (or Mg-ion)  batteries.

Given the inherent interdisciplinarity of the project, the successful 
candidates will work in a friendly and multi-disciplinary environment, 
collaborating closely with experimental research groups with expertises 
in  NMR techniques. 

Project team: Prof. Isabella Daidone and Prof. Cinzia Casieri 
(Internal supervisors, University of LAquila, Italy).

Candidate Requirements: The successful applicants should possess a PhD in 
computational chemistry or related disciplines, excellent research
 accomplishment and very good communication skills in written and spoken 
English.

Desired qualifications: The project is extremely wide-ranging and experience 
in one or more of the following areas would be advantageous: 
electronic structure calculations; molecular dynamics simulations; use of 
supercomputing facilities.

Duration of the fellowship: The position is for one year with the possibility 
for renewal and is expected to start on September 1st, 2022.

Application: The call can be found here:
https://www.univaq.it/include/utilities/blob.php?table=assegni_ricerca&id=728&item=bando

The application form can be found here: 

https://pica.cineca.it/univaq/dfc2022s-a011/

The deadline is on the 10th of June 2022

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Informal queries on the projects and on the application procedure should 
be directed to Prof. Isabella Daidone  isabella.daidone%%univaq.it

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