@article{ChewleEmmerlingWeber, author = {Chewle, Surahit and Emmerling, Franziska and Weber, Marcus}, title = {Effect of choice of solvent on crystallization pathway of Paracetamol: An experimental and theoretical case study}, series = {Crystals}, volume = {10}, journal = {Crystals}, number = {12}, doi = {10.3390/cryst10121107}, pages = {1107}, abstract = {The choice of solvents influences crystalline solid formed during the crystallization of active pharmaceutical ingredients (API). The underlying effects are not always well understood because of the complexity of the systems. Theoretical models are often insufficient to describe this phenomenon. In this study, the crystallization behavior of the model drug paracetamol in different solvents was studied based on experimental and molecular dynamics data. The crystallization process was followed in situ using time-resolved Raman spectroscopy. Molecular dynamics with simulated annealing algorithm was used for an atomistic understanding of the underlying processes. The experimental and theoretical data indicate that paracetamol molecules adopt a particular geometry in a given solvent predefining the crystallization of certain polymorphs.}, language = {en} } @book{Reuter, author = {Reuter, Bernhard}, title = {Generalisierte Markov-Modellierung}, publisher = {Springer Spektrum, Wiesbaden}, isbn = {978-3-658-29711-4}, doi = {10.1007/978-3-658-29712-1}, abstract = {Markov State Models (MSM) sind der Goldstandard zur Modellierung biomolekularer Dynamik, da sie die Identifizierung und Analyse metastabiler Zust{\"a}nde erm{\"o}glichen. Die robuste Perron-Cluster-Cluster-Analyse (PCCA+) ist ein verbreiteter Spectral-Clustering-Algorithmus, der f{\"u}r das Clustering hochdimensionaler MSM verwendet wird. Da die PCCA+ auf reversible Prozesse beschr{\"a}nkt ist, wird sie zur Generalisierten PCCA+ (G-PCCA) verallgemeinert, die geeignet ist, nichtreversible Prozesse aufzukl{\"a}ren. Bernhard Reuter untersucht hier mittels G-PCCA die nichtthermischen Auswirkungen von Mikrowellen auf die Proteindynamik. Dazu f{\"u}hrt er molekulardynamische Nichtgleichgewichtssimulationen des Amyloid-β-(1-40)-Peptids durch und modelliert diese.}, language = {de} }