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Date: Tue Mar 3 08:27:56 2020
Subject: 20.03.03 PhD training in Chemistry (Computational (Bio-)Molecular Dynamics), Innsbruck; Austria
PhD training in Chemistry

DOCC is an interdisciplinary Marie Skodowska-Curie COFUND doctoral programme
at the University of Innsbruck that will train 15 PhD students for 3 years on
modelling and simulation of complex dynamical continuum systems. DOCC 
prepares Europe's next top modellers to link simulations and the real world 
within a multi-disciplinary environment, by providing beyond essential 
technical expertise also the training in key abilities to communicate and 
transfer methods and results.

The Theoretical Chemistry Section ( offers for a 
period of three years a PhD fellowship in the frame of DP DOCC 
( in the research area of 

Computational (Bio-)Molecular Dynamics

Proposed Projects: 

Machine Learning in Analysis of Molecular Dynamics Simulations (CMD-1)
Molecular dynamics simulations result in large amounts of data. Thus, 
state of the art methods relying on information theory and stochastics need
to be developed and optimized to describe properties like hydration and 
aggregation. Pattern recognition of electrostatic and hydrophobic 
properties on complex surfaces will be applied using cutting-edge machine 
learning techniques. The aim of the project is to develop artificial 
intelligence-driven solutions for the development of therapeutic 
antibodies and related biologics.

Reweighting and regularisation for accelerated biomolecular dynamics 
simulations (CMD-2)
Biomolecular processes occur on time scales not yet accessible by 
conventional molecular dynamics simulations. Different algorithms have 
been developed that modify the energy landscape to access longer time 
scales. However, after modification of the energy landscape, probabilities
of the conformations have to be reweighted to regain a realistic ensemble.
Most existing algorithms for reweighting suffer from large errors resulting
in distorted probability distributions. In this project we will develop an
alternative and more reliable solution to this problem based on Tikhonov 
type functionals.

Project proposed by the candidate: Please contact the future supervisor, 
Prof. Klaus Liedl (klaus.liedl ~, for a letter of support if you
wish to propose an own project.

Admission Requirements: Master's degree in chemistry, biophysics, mathematics
or informatics (or equivalent).

Application deadline: 8th of April 2020

The successful candidate will be part of the highly active Theoretical 
Chemistry Section, which is internationally well integrated in the 
scientific communities of molecular dynamics and numerical chemistry.

The PhD research work should preferably start in the period between 06/2020
and 08/2020. We offer an employment contract for 3 years, with an annual 
gross salary of around 40'103 EUR (susceptible to taxes) for 40 hour/week 
employment. All PhD fellows will be liable to full medical and social 
contributions according to the Austrian federal legislation, implying a 
retirement scheme and (partly paid) parental leave. 

More information on DP DOCC, requirements and eligibility criteria, and 
the application and recruiting process are available on the following 

Specific questions regarding the PhD topic should be directed to 
Prof. Klaus Liedl, e-mail: klaus.liedl ~

Innsbruck is a university city situated in Austria, Europe. It offers a 
wide variety of cultural activities and is ideally situated for winter 
sports and hiking. English is widely spoken.

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