Application advances of deep learning methods for de novo drug design and molecular dynamics simulation
De novo drug design is a stationary way to build novel ligands in the confined pocket of
receptor by assembling the atoms or fragments, while molecular dynamics (MD) simulation …
receptor by assembling the atoms or fragments, while molecular dynamics (MD) simulation …
Using molecular docking and molecular dynamics to investigate protein-ligand interactions
Molecular docking and molecular dynamics (MD) are powerful tools used to investigate
protein-ligand interactions. Molecular docking programs predict the binding pose and affinity …
protein-ligand interactions. Molecular docking programs predict the binding pose and affinity …
Complete bio-degradation of poly (butylene adipate-co-terephthalate) via engineered cutinases
Y Yang, J Min, T Xue, P Jiang, X Liu, R Peng… - Nature …, 2023 - nature.com
Poly (butylene adipate-co-terephthalate)(PBAT), a polyester made of terephthalic acid
(TPA), 1, 4-butanediol, and adipic acid, is extensively utilized in plastic production and has …
(TPA), 1, 4-butanediol, and adipic acid, is extensively utilized in plastic production and has …
Exponential consensus ranking improves the outcome in docking and receptor ensemble docking
Consensus-scoring methods are commonly used with molecular docking in virtual screening
campaigns to filter potential ligands for a protein target. Traditional consensus methods …
campaigns to filter potential ligands for a protein target. Traditional consensus methods …
[HTML][HTML] Curcumin and 10-undecenoic acid as natural quorum sensing inhibitors of LuxS/AI-2 of Bacillus subtilis and LasI/LasR of Pseudomonas aeruginosa
The quorum sensing (QS) system is related to cell-to-cell communication as a function of
population density, which regulates several physiological functions including biofilm …
population density, which regulates several physiological functions including biofilm …
Chemical composition, antibacterial activity and antioxidant activity of Citrus bergamia essential oil: Molecular docking simulations
M Noshad, BA Behbahani, Z Nikfarjam - Food bioscience, 2022 - Elsevier
Molecular docking is a simulation method based on bioinformatics, that evaluates the
interaction between molecules (such as essential oil and target proteins), and predicts their …
interaction between molecules (such as essential oil and target proteins), and predicts their …
The molecular basis and enzyme engineering strategies for improvement of coupling efficiency in cytochrome P450s
Cytochrome P450s are heme-thiolate enzymes that have been broadly applied in
pharmaceutical and biosynthesis because of their efficient oxidation at inert carbons …
pharmaceutical and biosynthesis because of their efficient oxidation at inert carbons …
Beware of the generic machine learning-based scoring functions in structure-based virtual screening
Abstract Machine learning-based scoring functions (MLSFs) have attracted extensive
attention recently and are expected to be potential rescoring tools for structure-based virtual …
attention recently and are expected to be potential rescoring tools for structure-based virtual …
Virtual screening, optimization and molecular dynamics analyses highlighting a pyrrolo [1, 2-a] quinazoline derivative as a potential inhibitor of DNA gyrase B of …
JMC Arévalo, JC Amorim - Scientific Reports, 2022 - nature.com
Tuberculosis is a disease that remains a significant threat to public health worldwide, and
this is mainly due to the selection of strains increasingly resistant to Mycobacterium …
this is mainly due to the selection of strains increasingly resistant to Mycobacterium …
An efficient protein evolution workflow for the improvement of bacterial PET hydrolyzing enzymes
Enzymatic degradation is a promising green approach to bioremediation and recycling of
the polymer poly (ethylene terephthalate)(PET). In the past few years, several PET …
the polymer poly (ethylene terephthalate)(PET). In the past few years, several PET …