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5 results in Authors: Andreas Koch

Theoretical and Computational Chemistry

Accelerating AutoDock4 with GPUs and Gradient-Based Local Search

Diogo Santos-Martins, Leonardo Solis-Vasquez, Andreas Koch, Stefano Forli

Version 1 posted 23 August 2019

1,796

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6

Citations

Theoretical and Computational Chemistry

Cosmoplex: Self-consistent Simulation of Self-organizing Inhomogeneous Systems Based on Cosmo-rs

Andreas Klamt, Larissa Koch, Selman Terzi, Uwe Huniar, Johannes Schwöbel, Theophile Gaudin

Version 1 posted 18 October 2018

634

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1

Citations

Theoretical and Computational Chemistry

Comparison of Ligand Affinity Ranking Using AutoDock-GPU and MM-GBSA Scores in the D3R Grand Challenge 4

Léa El Khoury, Diogo Santos-Martins, Sukanya Sasmal, Jérome Eberhardt, Giulia Bianco, Francesca Alessandra Ambrosio, Leonardo Solis-Vasquez, Andreas Koch, Stefano Forli, David Mobley

Version 1 posted 24 June 2019

1,468

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Biological and Medicinal Chemistry

Unveiling the Structure-Activity Relationships at the Orthosteric Binding Site of P2X Ion Channels: The Route to Selectivity.

Andreas Isaak, Clemens Dobelmann, Friederike Theresa Füsser, Katharina Sophie Erlitz, Oliver Koch, Anna Junker

Version 1 posted 08 March 2022

183

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Materials Science

Roadmap on Data-Centric Materials Science

Matthias Scheffler, Stefan Bauer, Peter Benner, Tristan Bereau, Volker Blum, Mario Boley, Christian Carbogno, C. Richard A. Catlow, Gerhard Dehm, Sebastian Eibl, Ralph Ernstorfer, Ádám Fekete, Lucas Foppa, Peter Fratzl, Christoph Freysoldt, Baptiste Gault, Luca M. Ghiringhelli, Sajal K. Giri, Anton Gladyshev, Pawan Goyal, Jason Hattrick-Simpers, Lara Kabalan, Petr Karpov, Mohammad S. Khorrami, Christoph Koch, Sebastian Kokott, Thomas Kosch, Igor Kowalec, Kurt Kremer, Andreas Leitherer, Yue Li, Christian H. Liebscher, Andrew J. Logsdail, Zhongwei Lu, Felix Luong, Andreas Marek, Florian Merz, Jaber R. Mianroodi, Jörg Neugebauer, Zongrui Pei, Thomas A. R. Purcell, Dierk Raabe, Markus Rampp, Mariana Rossi, Jan-Michael Rost, James Saal, Ulf Saalmann, Kasturi Narasimha Sasidhar, Alaukik Saxena, Luigi Sbailò, Markus Scheidgen, Marcel Schloz, Daniel F. Schmidt, Simon Teshuva, Annette Trunschke, Ye Wei, Gerhard Weikum, R. Patrick Xian, Yi Yao, Junqi Yin, Meng Zhao

Version 4 posted 01 March 2024

1,015

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