Papers matching “structural dynamics simulation” 80
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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 -
Flexibility of the TRMT10C N-Terminal Domain Helix Explored by Molecular Dynamics Simulations2026 The Journal of Physical Chemistry B article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access
Gia Linh Hoang, Giulia Rossetti, Carine Tisné, Paolo Carloni
0citations -
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 -
Impact of Cholesterol on the Stability of Monomeric and Dimeric Forms of the Translocator Protein TSPO: A Molecular Simulation Study2020 Molecules article Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access
Zeineb Si Chaib, Alessandro Marchetto, Klevia Dishnica, Paolo Carloni, Alejandro Giorgetti, Giulia Rossetti
8citations -
Impact of Cholesterol on the Stability of Monomeric and Dimeric Forms of the Translocator Protein TSPO: a Molecular Simulation Study2020 Preprints.org preprint Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access
Zeineb Si Chaib, Alessandro Marchetto, Klevia Dishnica, Paolo Carloni, Alejandro Giorgetti, Giulia Rossetti
4citations -
Circuit Topology Approach for the Comparative Analysis of Intrinsically Disordered Proteins2023 Journal of Chemical Information and Modeling article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access
Barbara Scalvini, Vahid Sheikhhassani, Nadine van de Brug, Laurens W.H.J. Heling, Jeremy D. Schmit, Alireza Mashaghi
10citations -
Impact of Genetic Variants Associated with Neurodevelopmental Disorders on the WAVE Regulatory Complex2025 Journal of Chemical Information and Modeling article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access
Song Xie, Ke Zuo, Silvia De Rubeis, Giorgio Bonollo, Giorgio Colombo, Paolo Ruggerone, +1 more
2citations -
Determining structure and action mechanism of LBF14 by molecular simulation2021 Journal of Biomolecular Structure and Dynamics article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics
Florian Solbach, Austen Bernardi, Shivani Bansal, Madhu S. Budamagunta, Lukas Krep, Kai O. Leonhard, +3 more
2citations -
Guanidinylation of the cold shock protein YB ‐1: Molecular basis, structural changes and Notch‐3 receptor binding2025 Protein Science article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access
Anna Leitz, Batuhan Kav, Xiyang Liu, Hebah Fatafta, Vera Jankowski, Yingying Gao, +7 more
1citations -
Disease-Associated Mutations Impact DNA Methyltransferase 1 Function through Dynamic Allosteric Effects and Solvent Exposure2026 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access
Song Xie, Can Bora Yildiz, Paolo Ruggerone, Ke Zuo, Geraldine Zimmer‐Bensch, Paolo Carloni
0citations -
Topological dynamics of an intrinsically disordered N‐terminal domain of the human androgen receptor2022 Protein Science article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access
Vahid Sheikhhassani, Barbara Scalvini, Laurens W.H.J. Heling, Yosri Ayache, Tom M. J. Evers, Eva Estébanez‐Perpiñá, +2 more
29citations -
Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways2025 Nature Communications article Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access
David Aranda-García, Tomasz Maciej Stępniewski, Mariona Torrens‐Fontanals, Adrián García‐Recio, Marta Lopez‐Balastegui, Brian Medel-Lacruz, +36 more
68citations -
AlphaFold 3 captures oligomeric states and interaction dynamics of MLO ion channels2026 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access
Jan Hübbers, Chandan Kumar Das, Alexander Speck, Myriam Elisabeth Fuerst, Hanna Simon, Marie Laufens, +4 more
1citations -
Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery2025 Nature Reviews Drug Discovery review Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access
Paolo Conflitti, Edward R. Lyman, Mark S.P. Sansom, Peter Werner Hildebrand, Hugo Gutiérrez‐de‐Terán, Paolo Carloni, +10 more
88citations -
Self-Assembly Dynamics of Reconfigurable Colloidal Molecules2022 ACS Nano article Biochemistry, Genetics and Molecular Biology Advanced biosensing and bioanalysis techniques Open access
Indrani Chakraborty, Daniel J. Pearce, Ruben W. Verweij, Sabine C. Matysik, Luca Giomi, Daniela J. Kraft
44citations -
Structural and functional role of the magnesium ion in the human oxytocin receptor2026 Journal of Inorganic Biochemistry article Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access
Francesco Musiani, Samira Al Sadi, Alejandro Giorgetti, Mercedes Alfonso‐Prieto, Paolo Carloni
1citations -
The Interplay of Cholesterol and Ligand Binding in hTSPO from Classical Molecular Dynamics Simulations2021 Molecules article Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access
Hien T. T. Lai, Alejandro Giorgetti, Giulia Rossetti, Toan T. Nguyen, Paolo Carloni, Agata Kranjc
10citations