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Simulation of Long-Range Proton Transfer - Development and Application
Die archaeale Protonenpumpe Bacteriorhodopsin nutzt Sonnenlicht um einen Protonengradienten über der Zellmembran aufzubauen. Der Mechanismus der Energieumwandlung basiert auf... -
Investigation of the dynamic nature of proteins with enhanced sampling techni...
In dieser Arbeit werden zwei Aspekte der dynamischen Natur von proteinen mit Hilfe von Enhanced Sampling Methoden untersucht. Zunächst wurden... -
D11.1- KTH transnational access success story
This deliverable is about a successful collaboration between Dr. Kęstutis Aidas and Dr. Dovilė Lengvinaitė from the Vilnius University (Lithuania), and prof. Aatto Laaksonen,... -
Property map collective variable as a useful tool for force field correction
Molecular mechanics potentials for small molecules suffer inaccuracies. To apply corrections we used a concept called property map to calculate corrections. It was calculated as... -
Property map collective variable as a useful tool for force field correction
Molecular mechanics potentials for small molecules suffer inaccuracies. To apply corrections we used a concept called property map to calculate corrections. It was calculated as...
