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个人简介
I am a computational scientist and the head of Computational Chemistry group at the Leibniz Institute of Plant Biochemistry (IPB).
With a strong background in the computational design, modeling and engineering of proteins for sustainable bio-based technologies (e.g., sustainable production of energy fuels, pharmaceutical, food and feed, materials and chemicals from renewable resources), we have turned our attention to the global challenge of health and environmental issues.
My technical expertise is in computational biotechnology with a focus on developing (semi)rational methods for protein engineering. I employ a range of computational methods in parallel with directed evolution and biophysical experiments to reveal the detailed mechanisms of enzyme function. I am keen to embrace the development of in silico protein design techniques and work closely with experimental collaborators. My group works with a range of complementary techniques including multiscale simulations (Quantum mechanical (QM), atomistic and coarse grained molecular dynamics (MD) simulation, QM/MM simulations), molecular docking, virtual screening, structural biology, chemo- and bioinformatics and we are particularly excited about the new opportunities coming with artificial intelligence (AI) (machine learning and deep learning) and data science to deepen our molecular understanding of biomolecular systems and to use these insights to design and optimize new bio-inspired materials.
We are interested in understanding protein function at the atomic level, and we work at the institute of biotechnology with a host of superb international collaborators from academic laboratories, institutes and industry. Locally, I work closely with other divisions, supervising multiple PhD fellows and Postdocs. I have strong research collaborations with experimental groups in the area of photobiology and biophotonics to elucidate structure-dynamics-function relationships of the fluorescent proteins, photoreceptors and photoactive enzymes.
From 2014 to 2021, Henkel and RWTH Aachen University established a joint center of excellence named Henkel Innovation Campus for Advanced and Sustainable Technologies (HICAST). HICAST aims to develop novel bio-based and sustainable laundry detergents through a fundamental understanding of interactions among detergent components. In HICAST, I have developed a broad range of experiences by combining an array of computational methods required to develop novel and sustainable laundry detergents in a highly interdisciplinary research at the interface of academia and industry (Henkel AG & Co. KGaA).
Recent highlights from our team include the fundamental knowledge of several enzymes mechanism and catalysis, general and transferable principles to redesign enzymes in non-conventional media (organic solvents, ionic liquids, surfactants), understanding boosting the catalytic performance of enzymes by enzyme-polyelectrolyte complexes, mechnasitic understanding of LOV-based fluorescent proteins for optogenetic, multi-color monitoring, bio-imaging tools and photo-enzymes for photo-biocatalysis.
研究兴趣
论文共 175 篇作者统计合作学者相似作者
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biorxiv(2024)
Angewandte Chemieno. 1 (2024)
ANGEWANDTE CHEMIE-INTERNATIONAL EDITIONno. 1 (2024)
Montserrat Goles, Anamaría Daza, Gabriel Cabas-Mora, Lindybeth Sarmiento-Varón, Julieta Sepúlveda-Yañez, Hoda Anvari-Kazemabad,Mehdi D Davari,Roberto Uribe-Paredes,Álvaro Olivera-Nappa,Marcelo A Navarrete,David Medina-Ortiz
Briefings in bioinformaticsno. 4 (2024)
Yannic Muellers,Ahmad Shahir Sadr, Matthias Schenderlein, Nazim Pallab,Mehdi D. Davari,Ulrich Glebe,Martin Reifarth
CHEMCATCHEM (2024)
Malte Moeller, Dipendu Dhar,Gerald Dräger, Mikail Özbasi, Henry Struwe,Maik Wildhagen,Mehdi D Davari,Sascha Beutel,Andreas Kirschning
Journal of the American Chemical Societyno. 26 (2024): 17838-17846
Karen Rodríguez-Núñez,Marcela Serey, María-José Pastén,Claudia Bernal,Yunus Ensari,Mehdi D. Davari,Ronny Martinez
Food Controlpp.110436, (2024)
Research Square (Research Square) (2023)
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