@article{HaackRoeblitzScharkoietal.2010, author = {Haack, Fiete and R{\"o}blitz, Susanna and Scharkoi, Olga and Schmidt, Burkhard and Weber, Marcus}, title = {Adaptive Spectral Clustering for Conformation Analysis}, series = {AIP Conference Proceedings}, volume = {1281}, journal = {AIP Conference Proceedings}, number = {1}, publisher = {AIP}, doi = {10.1063/1.3498116}, pages = {1585 -- 1588}, year = {2010}, language = {en} } @misc{SteinWeberZoellneretal., author = {Stein, Christoph and Weber, Marcus and Z{\"o}llner, Christian and Scharkoi, Olga}, title = {Fentanyl derivatives as pH-dependent opioid receptor agonists}, series = {European Patent Application, Bulletin 2013/08}, journal = {European Patent Application, Bulletin 2013/08}, language = {en} } @misc{SteinWeberScharkoietal., author = {Stein, Christoph and Weber, Marcus and Scharkoi, Olga and Deuflhard, Peter}, title = {Method and system for identifying compounds that bind and preferably activate a target opioid receptor in a pH-dependent manner}, series = {European Patent Application, Bulletin 2013/28}, journal = {European Patent Application, Bulletin 2013/28}, language = {en} } @article{ScharkoiEsslingerBeckeretal., author = {Scharkoi, Olga and Esslinger, Susanne and Becker, Roland and Weber, Marcus and Nehls, Irene}, title = {Predicting sites of cytochrome P450-mediated hydroxylation applied to CYP3A4 and hexabromocyclododecane}, series = {Molecular Simulation}, journal = {Molecular Simulation}, doi = {10.1080/08927022.2014.898845}, language = {en} } @misc{FackeldeyRoeblitzScharkoietal., author = {Fackeldey, Konstantin and R{\"o}blitz, Susanna and Scharkoi, Olga and Weber, Marcus}, title = {Soft Versus Hard Metastable Conformations in Molecular Simulations}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-13189}, number = {11-27}, abstract = {Particle methods have become indispensible in conformation dynamics to compute transition rates in protein folding, binding processes and molecular design, to mention a few. Conformation dynamics requires at a decomposition of a molecule's position space into metastable conformations. In this paper, we show how this decomposition can be obtained via the design of either ``soft'' or ``hard'' molecular conformations. We show, that the soft approach results in a larger metastabilitiy of the decomposition and is thus more advantegous. This is illustrated by a simulation of Alanine Dipeptide.}, language = {en} } @article{HaackFackeldeyRoeblitzetal., author = {Haack, Fiete and Fackeldey, Konstantin and R{\"o}blitz, Susanna and Scharkoi, Olga and Weber, Marcus and Schmidt, Burkhard}, title = {Adaptive spectral clustering with application to tripeptide conformation analysis}, series = {The Journal of Chemical Physics}, volume = {139}, journal = {The Journal of Chemical Physics}, doi = {10.1063/1.4830409}, pages = {110 -- 194}, language = {en} } @article{AndraeDurmazFackeldeyetal., author = {Andrae, Karsten and Durmaz, Vedat and Fackeldey, Konstantin and Scharkoi, Olga and Weber, Marcus}, title = {Medizin aus dem Computer}, series = {Der Anaesthesist}, volume = {62}, journal = {Der Anaesthesist}, number = {7}, publisher = {Springer}, doi = {10.1007/s00101-013-2202-x}, pages = {561 -- 557}, language = {de} } @article{ScharkoiFackeldeyMerkulowetal.2013, author = {Scharkoi, Olga and Fackeldey, Konstantin and Merkulow, Igor and Andrae, Karsten and Weber, Marcus and Nehls, Irene}, title = {Conformational Analysis of Alternariol on the Quantum Level}, series = {J. Mol. Model.}, volume = {19}, journal = {J. Mol. Model.}, number = {6}, doi = {10.1007/s00894-013-1803-2}, pages = {2567 -- 2572}, year = {2013}, language = {en} }