2020
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Christoph Gorgulla, Konstantin Fackeldey, Gerhard Wagner, Haribabu Arthanari |
Accounting of Receptor Flexibility in Ultra-Large Virtual Screens with VirtualFlow Using a Grey Wolf Optimization Method
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Supercomputing Frontiers and Innovations, 7(3), pp. 4-12, 2020 |
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Christoph Gorgulla, Andras Boeszoermnyi, Zi-Fu Wang, Patrick D. Fischer, Paul Coote, Krishna M. Padmanabha Das, Yehor S. Malets, Dmytro S. Radchenko, Yurii Moroz, David A. Scott, Konstantin Fackeldey, Moritz Hoffmann, Iryna Iavniuk, Gerhard Wagner, Haribabu Arthanari |
An open-source drug discovery platform enables ultra-large virtual screens
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Nature, Vol.580, pp. 663-668, 2020 |
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2019
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Natalia Ernst, Konstantin Fackeldey, Andrea Volkamer, Oliver Opatz, Marcus Weber |
Computation of temperature-dependent dissociation rates of metastable protein–ligand complexes
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Molecular Simulation, 45(11), pp. 904-911, 2019 |
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Marcus Weber
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Transformationsprodukte im Klärwerk: Mathematische Ansätze der Bewertung
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KA Korrespondenz Abwasser, Abfall, Vol.7, pp. 551-557, 2019 |
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2018
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Paula Breitbach
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Molecular Binding Kinetics of CYP P450 by Using the Infinitesimal Generator Approach
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Master's thesis, Technische Universität Berlin, Konstantin Fackeldey, Marcus Weber (Advisors), 2018 |
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2016
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Vedat Durmaz
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Atomistic Binding Free Energy Estimations for Biological Host–Guest Systems
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Doctoral thesis, Freie Universität Berlin, Marcus Weber (Advisor), 2016 |
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2015
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Vedat Durmaz, Marcus Weber, Meyer, Mückter |
Computergestützte Simulationen zur Abschätzung gesundheitlicher Risiken durch anthropogene Spurenstoffe der Wassermatrix
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KA Korrespondenz Abwasser, Abfall, Vol.3/15, pp. 264-267, 2015 |
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2014
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Marcus Weber, Christian Zoschke, Amir Sedighi, Emanuel Fleige, Rainer Haag, Monika Schäfer-Korting |
Free Energy Simulations of Drug loading for Core-Multishell Nanotransporters
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J Nanomed Nanotechnol, 5(5), p. 234, 2014 |
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Olga Scharkoi, Susanne Esslinger, Roland Becker, Marcus Weber, Irene Nehls |
Predicting sites of cytochrome P450-mediated hydroxylation applied to CYP3A4 and hexabromocyclododecane
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Molecular Simulation, 2014 |
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2013
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Vedat Durmaz, Sebastian Schmidt, Peggy Sabri, Christian Piechotta, Marcus Weber |
A hands-off linear interaction energy approach to binding mode and affinity estimation of estrogens
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Journal of Chemical Information and Modeling, 53(10), pp. 2681-2688, 2013 |
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2012
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Vedat Durmaz, Marcus Weber, Roland Becker |
How to Simulate Affinities for Host-Guest Systems Lacking Binding Mode Information: application to the liquid chromatographic separation of hexabromocyclododecane stereoisomers
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Journal of Molecular Modeling, Vol.18, pp. 2399-2408, 2012 |
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Jan-Martin Josten |
Östrogenitäts-Approximation mittels physikochemischem Oberflächenvergleich
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Master's thesis, Freie Universität Berlin, Marcus Weber (Advisor), 2012 |
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