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Tensor Train Optimization for Conformational Sampling of Organic Molecules2025 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics
Christopher Zurek, Ruslan A. Mallaev, Alexander C. Paul, Nils van Staalduinen, Philipp Pracht, Roman Ellerbrock, +1 more
7citations -
Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein–Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors2021 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access
Qianqian Zhao, Riccardo Capelli, Paolo Carloni, Bernhard Lüscher, Jinyu Li, Giulia Rossetti
28citations -
Water-Triggered, Irreversible Conformational Change of SARS-CoV-2 Main Protease on Passing from the Solid State to Aqueous Solution2021 Journal of the American Chemical Society article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics
Narjes Ansari, Valerio Rizzi, Paolo Carloni, Michele Parrinello
24citations -
Water-triggered, irreversible conformational change of SARS-CoV-2 main protease on passing from the solid state to aqueous solution2021 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access
Narjes Ansari, Valerio Rizzi, Paolo Carloni, Michele Parrinello
4citations -
Exploring Conformational Transitions of RNA Dimers via Machine Learning Potentials2026 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology RNA and protein synthesis mechanisms Open access
Leonardo Rafael Medrano Sandonas, Macarena Tolmos Nehme, Luis Fernando Cofas‐Vargas, Gustavo E. Olivos-Ramírez, Gianaurelio Cuniberti, Simón Poblete, +1 more
0citations -
Exploring Conformational Transitions of Adenine RNA Dimer via Machine Learning Potentials2026 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology RNA and protein synthesis mechanisms Open access
Leonardo Rafael Medrano Sandonas, Macarena Tolmos Nehme, Luis Fernando Cofas‐Vargas, Gustavo E. Olivos-Ramírez, Gianaurelio Cuniberti, Simón Poblete, +1 more
0citations -
An Enhanced Sampling Approach to the Induced Fit Docking Problem in Protein-Ligand Binding: the case of mono-ADP-ribosylation hydrolases inhibitors2021 bioRxiv (Cold Spring Harbor Laboratory) preprint Medicine PARP inhibition in cancer therapy Open access
Qianqian Zhao, Riccardo Capelli, Paolo Carloni, Bernhard Lüscher, Jinyu Li, Giulia Rossetti
1citations -
CREST—A program for the exploration of low-energy molecular chemical space2024 The Journal of Chemical Physics article Chemistry Various Chemistry Research Topics Open access cited by 2 patents
Philipp Pracht, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert, Gereon Feldmann, +7 more
571citations -
Initial Primer Synthesis of a DNA Primase Monitored by Real-Time NMR Spectroscopy2024 Journal of the American Chemical Society article Chemistry Advanced NMR Techniques and Applications Open access
Pengzhi Wu, Johannes Zehnder, Nina Schröder, Pascal E. W. Blümmel, Loïc Salmon, Fred Franz Damberger, +3 more
2citations