Konstantin Fackeldey

Contact

Position
Head of Research Group
Room
4036
Phone
+49 30 84185-347
Email

Projects

Projects as Head

Pareto-ML-Optimization-Cycle

AA1-19 Drug Candidates as Pareto Optima in Chemical Space

The search for novel drug candidates that, at the same time, act with high efficacy, comply with defined chemical properties, and also show low off-target effects can be...

AA1-19 Drug Candidates as Pareto Optima in Chemical Space
HPC and Machine Learning for Drug Discovery

HPC and ML for Drug Discovery

High-performance computers are required to simulate complex systems that allow to study the behavior of molecules under real conditions. This project combines artificial...

HPC and ML for Drug Discovery
Egytian

Ancient Egytian

The linguistic abilities of scribes writing in Egyptien de Tradition has been severely contested. The underlying assumptions on the evolutionary process of languages are...

Ancient Egytian
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Math-Powered Drug Design

This project aims at the creation of a MATH+ success story around the mathematics of drug design. It proposes a new drug design strategy for G-protein coupled receptors...

Math-Powered Drug Design

Projects as Member

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Cycle Detection in Nonreversible Markov Processes

The main objective of this project is to develop an adaptive sampling strategy for the identification of cycles in transition networks. To analyse transition networks...

Cycle Detection in Nonreversible Markov Processes
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Probing Scales in Equilibrated Systems by Optimal Nonequilibrium Forcing

The dynamics of biomolecules show an inherent multiscale behaviour with cascades of timescales and strong interaction between them. Molecular dynamics (MD) simulations...

Probing Scales in Equilibrated Systems by Optimal Nonequilibrium Forcing
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Investigation of the Ergoline Epimerization Process

We investigated six chemical agents of the group of alkaloid ergotamines. All substances are derivatives of lysergic acid. This kind of alkaloid can be found in fungi...

Investigation of the Ergoline Epimerization Process
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Modeling and Optimization of Functional Molecules

In this project we employ function space oriented methods for thermodynamical simulation and analysis of drug-like molecules. Based on a strong mathematical fundament we...

Modeling and Optimization of Functional Molecules