Christoph Gorgulla

According to our database, Christoph Gorgulla authored at least 9 papers between 2018 and 2026.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2026

QUASAR: A flexible QM-MM method for biomolecular systems based on restraining spheres.

Christoph Gorgulla, Alejandro J. Garza, Venkat Kapil, Konstantin Fackeldey

Comput. Phys. Commun., 2026

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, Irene Chau, Yu Chen, Artem Cherkasov, Dennis Della Corte, Katrin Denzinger, Aiping Dong, Sorin Draga, Ian Dunn, Kristina Edfeldt, Aled M. Edwards, Merveille K. I. Eguida, Paul Eisenhuth, Lukas Friedrich, Alexander Fuerll, Spencer S. Gardiner, Francesco Gentile, Pegah Ghiabi, Elisa Gibson, Marta Glavatskikh, Christoph Gorgulla, Judith Guenther, Anders Gunnarsson, Filipp Gusev, Evgeny Gutkin, Levon Halabelian, Rachel J. Harding, Alexander Hillisch, Laurent Hoffer, Anders Hogner, Scott Houliston, John J. Irwin, Olexandr Isayev, Aleksandra Ivanova, Célien Jacquemard, Austin J. Jarrett, Jan H. Jensen, Dmitri Kireev, Julian Kleber, S. Benjamin Koby, David Koes, Ashutosh Kumar, Maria G. Kurnikova, Alina Kutlushina, Uta F. Lessel, Fabian Liessmann, Sijie Liu, Wei Lu, Jens Meiler, Akhila Mettu, Guzel Minibaeva, Rocco Moretti, Connor J. Morris, Chamali Narangoda, Theresa Noonan, Leon Obendorf, Szymon Pach, Amit Pandit, Sumera Perveen, Gennady Poda, Pavel G. Polishchuk, Kristina Puls, Vera Pütter, Didier Rognan, Dylan Roskams-Edris, Christina E. M. Schindler, François Sindt, Vojtech Spiwok, Casper Steinmann, Rick L. Stevens, Valerij Talagayev, Damon Tingey, Oanh Vu, W. Patrick Walters, Xiaowen Wang, Zhenyu Wang, Gerhard Wolber, Clemens Alexander Wolf, Lars Wortmann, Hong Zeng, Carlos A. Zepeda, Kam Y. J. Zhang, Jixian Zhang, Shuangjia Zheng, Matthieu Schapira

J. Chem. Inf. Model., 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, Lela Bitar, Eugene Radchenko, Xiao Ding, Jinxin Liu, Fanye Meng, Feng Ren, Yudong Cao, Igor Stagljar, Alán Aspuru-Guzik, Alex Zhavoronkov

CoRR, 2024

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

2023

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, December, 2023

2022

Recent Developments in Structure-Based Virtual Screening Approaches.

Christoph Gorgulla

CoRR, 2022

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

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, Iryna Iavniuk, Gerhard Wagner, Haribabu Arthanari

Nat., 2020

2018

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

PhD thesis, 2018