A5008710849- Lipid Membrane Structure and Behavior
- CO2 Reduction Techniques and Catalysts
- Protein Structure and Dynamics
- Antibiotic Resistance in Bacteria
- Mineral Processing and Grinding
- Iron and Steelmaking Processes
- Spectroscopy and Quantum Chemical Studies
- Carbon dioxide utilization in catalysis
- Ionic liquids properties and applications
- Synthesis of Tetrazole Derivatives
- Electrocatalysts for Energy Conversion
- Parkinson's Disease Mechanisms and Treatments
- Synthesis and characterization of novel inorganic/organometallic compounds
- Ammonia Synthesis and Nitrogen Reduction
- Advanced materials and composites
- Organometallic Complex Synthesis and Catalysis
- Hydrogen Storage and Materials
- Supramolecular Self-Assembly in Materials
- Minerals Flotation and Separation Techniques
- RNA and protein synthesis mechanisms
- Dendrimers and Hyperbranched Polymers
- Hand Gesture Recognition Systems
- Bacterial Genetics and Biotechnology
- Plant Gene Expression Analysis
- RNA Interference and Gene Delivery
Indian Institute of Technology Dhanbad
2021-2024
Organogermanium( iv ) catalysts: three organogermanium( compounds catalyze the [3 + 2] cycloaddition reaction between sodium azide and various nitriles with yield of products up to 96%.
This study elucidated the mechanism of formation a tripartite complex containing daptomycin (Dap), lipid II, and phospholipid phosphatidylglycerol in bacterial septum membrane, which was previously reported as cause antibacterial action Dap against gram-positive bacteria via molecular dynamics enhanced sampling methods. Others have suggested that this transient ushers inhibition cell wall synthesis by obstructing downstream polymerization cross-linking processes involving is absent presence...
Due to the requirement establish renewable energy sources, formic acid (FA), one of most probable liquid organic hydrogen carriers (LOHCs), has received great attention. Catalytic dehydrogenation in an effective and environmentally friendly manner is still a challenge. The N3Q3 ligand (N3Q3 =
We developed NIR-light-responsive macrocyclic cationic gemini amphiphiles, one of which displayed various favorable properties lipids, for example, stable spherical nanoaggregates and high phase transition temperature.
Previously, it was shown that the telescoping box scheme, in combination with adaptive steered molecule dynamics (ASMD), can be used to estimate potential of mean force (PMF) a decrease computational cost associated large solvation boxes. Since ASMD reduces umbrella sampling (US) limit infinitely slow pulling velocity, hypothesis made scheme extended include US method. The tested using unfolding pathway polyalanine peptide water and translocation α-tocopherol through human membrane. Two...
Research in the continuously increasing threat of polymyxin-resistant multidrug-resistant Pseudomonas aeruginosa, which causes severe infection immunocompromised patients, has resulted development several polymyxin-derived cyclic lipopeptides containing l-α-γ- diamino butyric acid-like FADDI-019 (F19). In this work, F19's insertion into a minimal model asymmetric outer membrane bacterium, contained only penta-acylated lipid A (LipA) and lacked keto-d-octulosonic acid O-antigens, top leaflet...
Leucine-rich repeat kinase 2 (LRRK2) remains a viable target for drug development since the discovery of association its mutations with Parkinson's disease (PD). G2019S (in domain) is most common mutation LRRK2-based PD. Though various types inhibitors have been developed domain to reduce effect mutation, understanding working these at molecular level still ongoing. This study focused on exploration dissociation mechanism (pathways) from (WT and G2019S) LRRK2 (using homology model CHK1...
The reduction of CO
The number of solvent molecules present in the system during molecular dynamics is balancing act between need to remove boundary effects and computational cost. Application telescopic-solvation box scheme estimation potential mean force (PMF) can be advantageous situations where contribution far from site interest toward whole PMF negligible, as previously demonstrated case adaptive steered umbrella sampling. This work explores application enhanced sampling by stratified biasing (ABF) family...
The Cover Feature depicts recent work on the electrocatalytic reduction of CO2 to CO with higher selectivity by employing CuII-based molecular catalysts. In their Research Article (DOI: 10.1002/chem.202403321), S. K. Padhi and co-workers explain how they also observed generation H2 as a by-product due 2 H++2 e− in competitive proton reaction. kinetic phenomena reveal that hydrogen evolution reaction (HER) occurs prior (CO2RR).
Acidic tumor microenvironment (TME) presents a challenge for the action of antitumor drugs by acting as an additional barrier passive crossing cell membrane chemotherapic agents playing critical role in proliferation cells. Anticancer lipopeptide C6-Pep dimer containing leucine zipper motif shows increased uptake into model TME, and application external heat might lead to uncoiling zipper, which could result lysis. This work investigated cause this bilayer TME. Accurate protonation states...