Papers matching “structural dynamics simulation” 403
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Rational design of an artificial ethylbenzene hydroxylase using a molecular dynamics simulation to enhance enantioselectivity2023 Chemistry Letters article Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization Open access
Koji Oohora, Takako Nishiura, Eiichi Mizohata, Ulrich Schwaneberg, Takashi Hayashi
9citations -
Molecular Dynamics-Assisted Interpretation of Experimentally Determined Intrinsically Disordered Protein Conformational Components: The Case of Human α-Synuclein2022 The Journal of Physical Chemistry B article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics
Oscar Palomino‐Hernández, Carlo Santambrogio, Giulia Rossetti, Claudio O. Fernández, Rita Grandori, Paolo Carloni
10citations -
Structural Determinants of Mac1 Inhibition: Lessons from Ligand Binding Patterns2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Verena Weber, Giulia Rossetti, Bernhard Lüscher, Patricia Korn, Sarah Knapp
0citations -
Structural Determinants of Mac1 Inhibition: Lessons from Ligand Binding Patterns2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Verena Weber, Giulia Rossetti, Bernhard Lüscher, Patricia Korn, Sarah Knapp
0citations -
Structural insights into the effects of glycerol on ligand binding to cytochrome P4502022 Acta Crystallographica Section D Structural Biology article Materials Science Enzyme Structure and Function
Sergey S. Bukhdruker, Tatsiana Varaksa, Philipp S. Orekhov, Irina P. Grabovec, Egor Marin, Ivan Kapranov, +10 more
4citations -
Structural characterization of supramolecular hollow nanotubes with atomistic simulations and SAXS2020 Physical Chemistry Chemical Physics article Materials Science Supramolecular Self-Assembly in Materials Open access
Ilias Patmanidis, Alex H. de Vries, Tsjerk A. Wassenaar, Wenjun Wang, Giuseppe Portale, Siewert J. Marrink
22citations -
ptFVa ( Pseudonaja Textilis Venom-Derived Factor Va) Retains Structural Integrity Following Proteolysis by Activated Protein C2021 Arteriosclerosis Thrombosis and Vascular Biology article Medicine Blood Coagulation and Thrombosis Mechanisms Open access
Mark Schreuder, Xiaosong Liu, Ka Lei Cheung, Pieter H. Reitsma, Gerry A. F. Nicolaes, Mettine H.A. Bos
2citations -
Role of Tyr-39 for the Structural Features of α-Synuclein and for the Interaction with a Strong Modulator of Its Amyloid Assembly2020 International Journal of Molecular Sciences article Medicine Parkinson's Disease Mechanisms and Treatments Open access
Oscar Palomino‐Hernández, Fiamma A. Buratti, Pamela S. Sacco, Giulia Rossetti, Paolo Carloni, Claudio O. Fernández
12citations -
Memprot.GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell2024 Bioinformatics article Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access
Remco L. van den Broek, Xabier Bello, Rebecca V Küpper, Gerard J. P. van Westen, Willem Jespers, Hugo Gutiérrez‐de‐Terán
5citations