The parallel implementation of configuration-selecting multireference configuration interaction method. - Philipp Stampfuss; Wolfgang Wenzel; Hellmut Keiter (J. Comput. Chem., 1999)

Protein Structure Prediction with Stochastic Optimization Methods: Folding and Misfolding the Villin Headpiece. - Thomas Herges; Alexander Schug; Wolfgang Wenzel (ICCSA (3), 2004)

High Throughput in-silico Screening against Flexible Protein Receptors. - Holger Merlitz; Wolfgang Wenzel (ICCSA (3), 2004)

Fluctuation analysis and accuracy of a large-scale in silico screen. - Holger Merlitz; Thomas Herges; Wolfgang Wenzel (J. Comput. Chem., 2004)

Increasing Diversity in In-silico Screening with Target Flexibility. - Bernhard Fischer; Holger Merlitz; Wolfgang Wenzel (CompLife, 2005)

Massively Parallel All Atom Protein Folding in a Single Day. - Abhinav Verma; Srinivasa M. Gopal; Alexander Schug; Jung S. Oh; Konstantin V. Klenin; Kyu H. Lee; Wolfgang Wenzel (PARCO, 2007)

All-atom de novo protein folding with a scalable evolutionary algorithm. - Abhinav Verma; Srinivasa M. Gopal; Jung S. Oh; Kyu H. Lee; Wolfgang Wenzel (J. Comput. Chem., 2007)

Implementation of an effective non-bonded interactions kernel for biomolecular simulations on the Cell processor. - Horacio Emilio Pérez Sánchez; Wolfgang Wenzel (GI Jahrestagung, 2009)

High throughput in-silico screening against flexible protein receptors. - Horacio Emilio Pérez Sánchez; Bernhard Fischer; Daria B. Kokh; Holger Merlitz; Wolfgang Wenzel (J. Cheminformatics, 2010)

A Pipeline Pilot based SOAP implementation of FlexScreen for High-Throughput Virtual Screening. - Horacio Emilio Pérez Sánchez; Ivan Kondov; José M. García 001; Konstantin V. Klenin; Wolfgang Wenzel (IWSG-Life, 2011)

Benchmarking the POEM@HOME Network for Protein Structure Prediction. - Timo Strunk; Priya Anand; Martin Brieg; Moritz Wolf; Konstantin V. Klenin; Irene Meliciani; Frank Tristram; Ivan Kondov; Wolfgang Wenzel (IWSG-Life, 2011)

Effective Parallelization of Non-bonded Interactions Kernel for Virtual Screening on GPUs. - Ginés D. Guerrero; Horacio Emilio Pérez Sánchez; Wolfgang Wenzel; José M. Cecilia; José M. García 001 (PACBB, 2011)

Performance assessment of different constraining potentials in computational structure prediction for disulfide-bridged proteins. - Ivan Kondov; Abhinav Verma; Wolfgang Wenzel (Comput. Biol. Chem., 2011)

Derivatives of molecular surface area and volume: Simple and exact analytical formulas. - Konstantin V. Klenin; Frank Tristram; Timo Strunk; Wolfgang Wenzel (J. Comput. Chem., 2011)

Modeling loop backbone flexibility in receptor-ligand docking simulations. - Johannes Flick; Frank Tristram; Wolfgang Wenzel (J. Comput. Chem., 2012)

SIMONA 1.0: An efficient and versatile framework for stochastic simulations of molecular and nanoscale systems. - Timo Strunk; Moritz Wolf; Martin Brieg; Konstantin V. Klenin; A. Biewer; Frank Tristram; Matthias Ernst; P. J. Kleine; N. Heilmann; Ivan Kondov; Wolfgang Wenzel (J. Comput. Chem., 2012)

Modeling disordered morphologies in organic semiconductors. - Tobias Neumann; Denis Danilov; Christian Lennartz; Wolfgang Wenzel (J. Comput. Chem., 2013)

SLIM: An improved generalized Born implicit membrane model. - Julia Setzler; Carolin Seith; Martin Brieg; Wolfgang Wenzel (J. Comput. Chem., 2014)

Multiparticle moves in acceptance rate optimized monte carlo. - Tobias Neumann; Denis Danilov; Wolfgang Wenzel (J. Comput. Chem., 2015)

Multiscale Simulation of Organic Electronics Via Smart Scheduling of Quantum Mechanics Computations. - Pascal Friederich; Timo Strunk; Wolfgang Wenzel; Ivan Kondov (ICCS, 2016)

Analyzing dynamical disorder for charge transport in organic semiconductors via machine learning. - Patrick Reiser; Manuel Konrad; Artem Fediai; Salvador León; Wolfgang Wenzel; Pascal Friederich (CoRR, 2021)

Local Electronic Charge Transfer in the Helical Induction of Cis-Transoid Poly(4-carboxyphenyl)acetylene by Chiral Amines. - Montserrat Penaloza-Amion; Celso R. C. Rêgo; Wolfgang Wenzel (J. Chem. Inf. Model., 2022)

How cation nature controls the bandgap and bulk Rashba splitting of halide perovskites. - Luis Octavio de Araujo; Celso R. C. Rêgo; Wolfgang Wenzel; Danilo N. Silveira; Maurício J. Piotrowski; Fernando P. Sabino; Yohanes Pramudya; Diego Guedes-Sobrinho (J. Comput. Chem., 2023)

Interpretable delta-learning of GW quasiparticle energies from GGA-DFT. - Artem Fediai; Patrick Reiser; Jorge Enrique Olivares Peña; Wolfgang Wenzel; Pascal Friederich (Mach. Learn. Sci. Technol., 2023)