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Tensor Train Optimization for Conformational Sampling of Organic Molecules2025 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access
Christopher Zurek, Ruslan A. Mallaev, Alexander C. Paul, Nils van Staalduinen, Philipp Pracht, Roman Ellerbrock, +1 more
9citations -
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 Computer Science Computational Drug Discovery Methods Open access
Qianqian Zhao, Riccardo Capelli, Paolo Carloni, Bernhard Lüscher, Jinyu Li, Giulia Rossetti
28citations -
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 -
CREST—A program for the exploration of low-energy molecular chemical space2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access cited by 2 patents
Philipp Pracht, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert, Gereon Feldmann, +7 more
573citations -
Photoinduced Electron Injection in a Fully Solvated Dye-Sensitized Photoanode: A Dynamical Semiempirical Study2020 The Journal of Physical Chemistry C article Energy TiO2 Photocatalysis and Solar Cells Open access
Jan Paul Menzel, Anastasios Papadopoulos, Jelena Belić, Huub J. M. de Groot, Lucas Visscher, Francesco Buda
20citations -
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 -
Pharmaceutical Stability of Romiplostim: In-use Functional Study Using Microscale Thermophoresis New Strategy and Elisa2026 Pharmaceutical Research article Biochemistry, Genetics and Molecular Biology Protein purification and stability Open access
Jesús Hermosilla, Salvador Casares-Atienza, Julio Ruiz-Travé, Anabel Torrente-López, Antonio Salmerón‐García, José Cabeza, +1 more
0citations -
Oxidation resistance and mechanical properties of sputter-deposited Ti0.9Al0.1B2-y thin films2022 Surface and Coatings Technology article Engineering Metal and Thin Film Mechanics Open access cited by 1 patent
Jimmy Thörnberg, Stanislav Mráz, Justinas Pališaitis, Fedor F. Klimashin, Pavel Ondračka, Babak Bakhit, +7 more
20citations -
Defining a metrologically traceable and sustainable calibration hierarchy of international normalized ratio for monitoring of vitamin K antagonist treatment in accordance with International Organization for Standardization (ISO) 17511:2020 standard: communication from the International Federation of Clinical Chemistry and Laboratory Medicine–SSC/ISTH working group on prothrombin time/international normalized ratio standardization2023 Journal of Thrombosis and Haemostasis article Medicine Clinical Laboratory Practices and Quality Control Open access
Antonius M.H.P. van den Besselaar, Anne Vegard Stavelin, Steve Kitchen, Michelle Bryant, Armando Tripodi, Erica Scalambrino, +17 more
24citations -
Light Scattering and Absorption Complementarities to Neutron Scattering: In Situ FTIR and DLS Techniques at the High-Intensity and Extended Q-Range SANS Diffractometer KWS-22021 Applied Sciences article Physics and Astronomy Nuclear Physics and Applications Open access cited by 1 patent
Livia Balacescu, Georg Brandl, Fumitoshi Kaneko, Tobias E. Schrader, Aurel Rădulescu
8citations -
Adaptation of DNA to Protein Binding Revealed by Spectroscopy and Molecular Simulation2025 The Journal of Physical Chemistry B article Biochemistry, Genetics and Molecular Biology DNA and Nucleic Acid Chemistry Open access
Thor van Heesch, Sudhanshu Sharma, Bert van Erp, Alberto Pérez de Alba Ortíz, Remus Thei Dame, Jocelyne Vreede, +1 more
2citations -
Modeling the Orthosteric Binding Site of the G Protein-Coupled Odorant Receptor OR5K12023 Journal of Chemical Information and Modeling article Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access
Alessandro Nicoli, Franziska Haag, Patrick Marcinek, Ruiming He, Johanna Kreißl, Jörg Stein, +5 more
30citations