Ho Chi Minh City, March 4th 2013
Prof. Paolo Carloni, head of the Computational Biophysics research group at the GRS and Director of the Computational Biomedicine Institute IAS-5 at FZJ, has been awarded the title of Distinguished Professor of the Vietnam National University by the President Prof. Dr. Phan Thanh Binh of the university. The Vietnam National University, Ho Chi Minh City (VNU-HCM), is the largest and most distinguished university in Vietnam. The Chair of International Affairs and the Chair of Scientific and Technological Affairs of VNU-HCM nominated him for this honour because of his work in scientific research and his contribution to the establishment of the computational biomedical group at VNU-HCM and continuing collaboration with several research units within VNU-HCM and other Vietnamese institutes.
For over seven years, Prof. Carloni has visited Vietnam to give lectures, workshops and he co-organized international conferences in computational biophysics and computational medicine held in Vietnam in 2010 and 2012. He has collaborated with the Computational Physics Lab of Ho Chi Minh City University of Science on a DFG-NAFOSTED joint project. Prof. Carloni continues to attract doctoral candidates from Vietnam into his research group in Germany, with four Vietnamese students already receiving their PhDs with him. The Distinguished Professor title will further cement the long-term collaboration between them and us.
Distinguished Professorship Award Cerimony
Aachen, February 26th 2013
Aachen, February 8th 2013
Ho Chi Minh City, December 25th 2012
Aachen, December 4th 2012
Aachen, November 23th 2012
Aachen, September 11th 2012
The Dean of the Vietnam National University, Ho Chi Minh City (VNU-HCM) under the request of the Chair of the International Affairs and Chair of Scientific and Technological Affairs of VNU-HCM has announced to have awarded Prof. Paolo Carloni with the Distinguished Professor title at the VNU-HCM for his achievements in the scientific research and his contribution to the establishment of the computational biomedical group at VNU-HCM.
Jülich, June 6th 2012
The prestigious Proceedings of the National Academy of Sciences
journal (PNAS) has just published online (Zhang C. et al.
(2012) PNAS 109:9744–9749) the article:
by some members of our group in collaboration with Peter Pohl's group of the University of Linz. The article has also raised the attention of the local press. Here
, you can find the original press release (in German) and below the English translation.
Proton race in the cell simulated
How protons move on the cell membrane walls is one of the key questions for understanding bioenergetic processes. Scientists in Jülich and Linz have found now important insights into the transport processes through experimental studies and computer simulations in a simplified model. They discovered an interfacial layer, where the proton can move effectively unhampered, without loosing its binding to the membrane surface. The results were published online in the current issue of the PNAS journal (DOI: 10.1073/pnas.1121227109
Proton transport plays a key role in cell metabolism, such as the formation of adenosine triphosphate (ATP), the main energy source in cells of all known organisms. Specific enzymes act as "proton pump". They control these processes by establishing a proton gradient, that is a different proton concentration inside and outside the cell, e.g. of mitochondria. The membrane surface is a major pathway for the proton transport. The protons migrate there amazingly fast, almost as fast as in pure water. The mechanism that prevents protons to be slowed down by binding to the membrane surface has remained unknown up to now.
Scientists from the German Research School for Simulation Sciences and the "Computational Biomedicine" group of the Institute for Advanced Simulation (IAS-5) at the Forschunzentrum Jülich together with Peter Pohl’s Austrian group from the Institute of Biophysics at the University of Linz report in PNAS decisive progresses in solving this riddle, by using a minimalistic model system. For this purpose they monitored proton dynamics on the interface between water and a hydrophobic, water-repellent surface (n-decane) by so-called microfluorometrical experiments. Subsequently, the process was studied by extensive molecular dynamics simulations, which take quantum mechanical interactions between atoms and molecules into account, performed on the JUGENE supercomputer in Jülich.
The team showed that the protons preferentially stick to the hydrophobic surface. However, those located only one water layer away from the surface migrate very quickly and yet experience sufficient attractive forces to prevent releasing to the bulk water. The calculations were supported by the Partnership for the Advanced Computing in Europe PRACE. On a single standard PC, the calculations required by this study would have taken almost 5,000 years while the parallel supercomputer JUGENE in Jülich needed "only" 100 day to use the 40 million processor hours at disposal.
Ab initio molecular dynamics simulations of an excess proton (in yellow) at the water / n-decane interface (dotted blue mesh). Water molecules are shown in red (oxygen) and white (hydrogens) colors. The n-decane molecules are represented as green sticks. In the inset, the proton migration mechanism through the second interface water layer is shown schematically.
Proton migration along a water-repellent, hydrophobic surface (at left n-decane in the green stick representation). The proton, identified by the yellow sphere, jumps from one water molecule (red and white sticks) to another close to the first. Water molecules outside the first shell of the excess proton are shown in light red. When the proton is found in the first water layer next to the interface, it sticks to the surface and cannot move laterally. Once the proton migrates to the second water layer, it can jump to neighboring water molecules and move along the surface almost unhindered in this layer without disappearing into the bulk water.