A5009337346- Computational Drug Discovery Methods
- Microplastics and Plastic Pollution
- Vitamin C and Antioxidants Research
- Radiation Effects in Electronics
- biodegradable polymer synthesis and properties
- Phytochemistry and Bioactivity Studies
- Medical Imaging Techniques and Applications
- Effects and risks of endocrine disrupting chemicals
- Recycling and Waste Management Techniques
- Protein Structure and Dynamics
- Parallel Computing and Optimization Techniques
- 3D Printing in Biomedical Research
- Nuclear Physics and Applications
- Particle Detector Development and Performance
- Diverse Scientific Research Studies
- Research on Leishmaniasis Studies
- Graphene and Nanomaterials Applications
- Metabolomics and Mass Spectrometry Studies
Heinrich Heine University Düsseldorf
2022-2024
Forschungszentrum Jülich
2020-2024
Thermophilic polyester hydrolases (PES-H) have recently enabled biocatalytic recycling of the mass-produced synthetic polyethylene terephthalate (PET), which has found widespread use in packaging and textile industries. The growing demand for efficient PET prompted us to solve high-resolution crystal structures two metagenome-derived enzymes (PES-H1 PES-H2) notably also complex with various substrate analogues. Structural analyses computational modeling using molecular dynamics simulations...
Plastic-degrading enzymes facilitate the biocatalytic recycling of poly(ethylene terephthalate) (PET), a significant synthetic polymer, and substantial progress has been made in utilizing PET hydrolases for industrial applications. To fully exploit potential these enzymes, deeper mechanistic understanding followed by targeted protein engineering is essential. Through advanced molecular dynamics simulations free energy analysis methods, we elucidated complete pathway from initial binding two...
We provide general AMBER force field (GAFF) parameters for 160 organic molecules including drugs, natural products, and steroids, which can be employed without further processing in molecular dynamics (MD) simulations using GROMACS. determined these based on quantum mechanical (QM) calculations involving geometry optimization at the HF6-31G* level of theory. For each molecule we a coordinate file three-dimensional structure, topology parameter file. The applicability was demonstrated by MD...
Plastic-degrading enzymes, particularly poly(ethylene terephthalate) (PET) hydrolases, have garnered significant attention in recent years as potential eco-friendly solutions for recycling plastic waste. However, understanding of their PET-degrading activity and influencing factors remains incomplete, impeding the development uniform approaches enhancing PET hydrolases industrial applications. A key aspect hydrolase engineering is optimizing PET-hydrolysis reaction by lowering associated...
Abstract Plastic-degrading enzymes hold promise for biocatalytic recycling of poly(ethylene terephthalate) (PET), a key synthetic polymer. Despite their potential, the current activity PET hydrolases is not sufficient industrial use. To unlock full deep mechanistic understanding followed by protein engineering required. Using cuttingedge molecular dynamics simulations and free energy analysis methods, we uncover entire pathway from initial binding two – thermophilic leaf-branch compost...
Abstract Plastic-degrading enzymes, particularly poly(ethylene terephthalate) (PET) hydrolases, have garnered significant attention in recent years as potential eco-friendly solutions for recycling plastic waste. However, understanding of their PET-degrading activity and influencing factors remains incomplete, impeding the development uniform approaches enhancing PET hydrolases industrial applications. A key aspect hydrolase engineering is optimizing PET-hydrolysis reaction by lowering...
For the COVID-19 pandemic caused by SARS-CoV-2, there are currently no effective drugs or vaccines to treat this coronavirus infection. In study, we focus on main protease enzyme of 3CL pro , which is critical for viral replication. We employ explicit solvent molecular dynamics simulations about 150 compounds docked into ’s binding site and that had emerged as good ligands from our previous in silico screening over 1.2 million compounds. By incoporating protein applying a range structural...
<div>For the COVID-19 pandemic caused by SARS-CoV-2, there are currently no effective drugs or vaccines to treat this coronavirus infection. In study, we focus on main protease enzyme of 3CL pro , which is critical for viral replication. We employ explicit solvent molecular dynamics simulations about 150 compounds docked into ’s binding site and that had emerged as good ligands from our previous in silico screening over 1.2 million compounds. By incoporating protein applying a range...