October 3, 2022 - by CSCS
Associate Professor Institution Royal Institute of Technology KTH, Stockholm
- 2008-2011 PhD in theoretical chemistry, University of Lorraine, France
- 2011-2015 Postdoc and Marie Curie Fellow, Temple University, USA
- 2015-2016 Marie Curie Fellow, EPF Lausanne 2016-2019 Assistant Professor, Royal Institute of Technology KTH, Sweden
- 2019-Present Associate Professor, Royal Institute of Technology KTH, Sweden
Area of research
Molecular modeling of membrane proteins, including ion channels, transporters and G-protein coupled receptors.
HPC means for me
Molecular dynamics simulations of biological systems enable a beautifully detailed description of atomistic interactions, which is critical for applications such as structure-based drug discovery. Unfortunately, this comes with a hefty computational price tag. HPC makes it possible to run such calculations!
Lipid modulation of membrane protein functional cycle
Ion channels are critical mediators of electrochemical signaling in neurons. Accordingly, many clinically relevant drugs act on ion channels, often via their membrane-facing domains. Such lipophilic interactions have historically been difficult to study, due to limited structural data, complexities of the nonaqueous electrostatic environment, competitive interactions with other membrane components, and other challenges to mechanistic modeling. Our large scale simulations on “Piz Daint” make it possible to understand how ion channels are regulated by the membrane, and thus how to exploit these interactions in drug discovery projects.