Free Energy Methods Involving Quantum Physics, Path Integrals, and Virtual Screenings (Development, Implementation and Application in Drug Discovery) (Freie Energie-Methoden basierend auf Quantenphysik, Pfadintegralen, und Virtuellen Screenings) (Entwicklung, Implementierung, und Anwendung in der Wirkstoffentwicklung) - Christoph Gorgulla (2018)

An open-source drug discovery platform enables ultra-large virtual screens. - Christoph Gorgulla; Andras Boeszoermenyi; Zifu Wang; Patrick D. Fischer; Paul W. Coote; Krishna M. Padmanabha Das; Yehor S. Malets; Dmytro S. Radchenko; Yurii S. Moroz; David A. Scott; Konstantin Fackeldey; Moritz Hoffmann 002; et al. (Nat., 2020)

Accounting of Receptor Flexibility in Ultra-Large Virtual Screens with VirtualFlow Using a Grey Wolf Optimization Method. - Christoph Gorgulla; Konstantin Fackeldey; Gerhard Wagner; Haribabu Arthanari (Supercomput. Front. Innov., 2020)

Recent Developments in Structure-Based Virtual Screening Approaches. - Christoph Gorgulla (CoRR, 2022)

Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists. - Christopher Secker; Konstantin Fackeldey; Marcus Weber; Sourav Ray; Christoph Gorgulla; Christof Schütte (J. Cheminformatics, 2023)

Chemically Motivated Simulation Problems are Efficiently Solvable by a Quantum Computer. - Philipp Schleich; Lasse Bjørn Kristensen; Jorge A. Campos Gonzalez Angulo; Davide Avagliano; Mohsen Bagherimehrab; Abdulrahman Aldossary; Christoph Gorgulla; Joe Fitzsimons; Alán Aspuru-Guzik (CoRR, 2024)

Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS. - Mohammad Ghazi Vakili; Christoph Gorgulla; AkshatKumar Nigam; Dmitry Bezrukov; Daniel Varoli; Alex Aliper; Daniil Polykovskiy; Krishna M. Padmanabha Das; Jamie Snider; Anna Lyakisheva; Ardalan Hosseini Mansob; Zhong Yao; et al. (CoRR, 2024)

CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein. - Fengling Li; Suzanne Ackloo; Cheryl H. Arrowsmith; Fuqiang Ban; Christopher J. Barden; Hartmut Beck; Jan Beránek; Francois Berenger; Albina Bolotokova; Guillaume Bret; Marko Breznik; Emanuele Carosati; et al. (J. Chem. Inf. Model., 2024)