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Archiv-Übersicht     Angebot Nr. 13823

Angebotsdatum: 4. März 2020
Art der Stelle: Doktorarbeit / Diplomarbeit
Fachgebiet: Chemie > Biochemie
Titel des Themas: Computational (Bio-)Molecular Dynamics

Institut: Theoretical Chemistry Section (https://liedllab.org
Adresse:
Frau Irene Milewski
Technikerstraße 25
6020 Innsbruck
Tel.:    Fax.:
Bundesland:
Homepage: http://https://docc.eu
E-Mail Kontakt: mail

Beschreibung: 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@uibk.ac.at), for a letter of support if you wish to propose an own project.
Admission Requirements: Master’s degree 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.
Methoden: 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.
Anfangsdatum: 1. Juni 2020
Geschätzte Dauer: 3 Jahre
Bezahlung: annual gross salary of around 40'103 EUR (sus
Papers:
Sonstiges: Admission Requirements: Master’s degree chemistry, biophysics, mathematics or informatics (or equivalent).

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

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