№ lp_2_3_28194
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Supplementary information describing computational modeling, docking, and molecular dynamics simulations of LmrR-based artificial metalloenzymes with different cofactors to analyze conformational plasticity.
Year: 2026
Region / City: Barcelona, Spain; Groningen, Netherlands
Subject: Biochemistry, Computational Chemistry
Document Type: Supplementary Information
Institution: Universitat Autònoma de Barcelona; University of Groningen
Authors: Lur Alonso-Cotchico, Jaime Rodríguez-Guerra Pedregal, Agustí Lledós, Jean-Didier Maréchal
Target Audience: Researchers in enzymology and computational modeling
Methods: Quantum calculations, Protein-ligand docking, Classical molecular dynamics simulations
Molecular Systems: LmrR apo form, drug-bound form, heme-bound form, Phen-Cu(II) and BpyA-Cu(II) cofactors
Software Used: Gaussian09, UCSF Chimera, GOLD 5.2, OpenMM 7.0, Python 3.6.6 with MDTraj, PyTraj, MSMBuilder, scikit-learn, SciPy, NumPy, Matplotlib, MSMExplorer
Data: X-ray crystallography, MD simulation trajectories, docking scores
Email Contact: [email protected]
Supplementary Figures: S1, S2, S3
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