TransCent: Computational enzyme design by transferring active sites and considering constraints relevant for catalysis. - André Fischer; Nils Enkler; Gerd Neudert; Marco Bocola; Reinhard Sterner; Rainer Merkl (BMC Bioinform., 2009)

Force-field parameters for the simulation of tetrahedral intermediates of serine hydrolases. - Nikolaj Otte; Marco Bocola; Walter Thiel (J. Comput. Chem., 2009)

Activity prediction of substrates in NADH-dependent carbonyl reductase by docking requires catalytic constraints and charge parameterization of catalytic zinc environment. - Gaurao V. Dhoke; Christoph Loderer; Mehdi D. Davari; Marion Ansorge-Schumacher; Ulrich Schwaneberg; Marco Bocola (J. Comput. Aided Mol. Des., 2015)

What's My Substrate? Computational Function Assignment of Candida parapsilosis ADH5 by Genome Database Search, Virtual Screening, and QM/MM Calculations. - Gaurao V. Dhoke; Yunus Ensari; Mehdi D. Davari; Anna Joëlle Ruff; Ulrich Schwaneberg; Marco Bocola (J. Chem. Inf. Model., 2016)