TY - JOUR A1 - Durmaz, Vedat A1 - Weber, Marcus A1 - Becker, Roland T1 - How to Simulate Affinities for Host-Guest Systems Lacking Binding Mode Information: application to the liquid chromatographic separation of hexabromocyclododecane stereoisomers JF - Journal of Molecular Modeling Y1 - 2012 U6 - https://doi.org/10.1007/s00894-011-1239-5 VL - 18 SP - 2399 EP - 2408 ER - TY - JOUR A1 - Scharkoi, Olga A1 - Esslinger, Susanne A1 - Becker, Roland A1 - Weber, Marcus A1 - Nehls, Irene T1 - Predicting sites of cytochrome P450-mediated hydroxylation applied to CYP3A4 and hexabromocyclododecane JF - Molecular Simulation Y1 - 2014 U6 - https://doi.org/10.1080/08927022.2014.898845 ER - TY - JOUR A1 - Durmaz, Vedat A1 - Schmidt, Sebastian A1 - Sabri, Peggy A1 - Piechotta, Christian A1 - Weber, Marcus T1 - A hands-off linear interaction energy approach to binding mode and affinity estimation of estrogens JF - Journal of Chemical Information and Modeling Y1 - 2013 VL - 53 IS - 10 SP - 2681 EP - 2688 ER -