A5040900247- Protein Structure and Dynamics
- Chemical Synthesis and Analysis
- Supramolecular Self-Assembly in Materials
- Advanced biosensing and bioanalysis techniques
- Machine Learning in Materials Science
- Advanced Sensor and Energy Harvesting Materials
- Lipid Membrane Structure and Behavior
- Advanced Polymer Synthesis and Characterization
- Glycosylation and Glycoproteins Research
- Fuel Cells and Related Materials
- Neurological diseases and metabolism
- Polymer crystallization and properties
- Advanced Materials and Mechanics
- Block Copolymer Self-Assembly
- Carbohydrate Chemistry and Synthesis
- Gear and Bearing Dynamics Analysis
- Tribology and Wear Analysis
- Biochemical and biochemical processes
- Lubricants and Their Additives
- Force Microscopy Techniques and Applications
- Graphene research and applications
- Computational Drug Discovery Methods
- Hydrogels: synthesis, properties, applications
- vaccines and immunoinformatics approaches
- GABA and Rice Research
Virginia Tech
2020-2024
We report three constitutionally isomeric tetrapeptides, each comprising one glutamic acid (E) residue, histidine (H) and two lysine (K
Abstract Quantification of shape changes in nature-inspired soft material architectures stimuli-sensitive polymers is critical for controlling their properties but challenging due to softness and flexibility. Here, we have computationally designed uniquely shaped bottlebrushes a thermosensitive polymer, poly(N-isopropylacrylamide) (PNIPAM), by the length side chains along backbone. Coarse-grained molecular dynamics simulations solvated were performed below above lower solution temperature...
Phenazine-1-carboxylic acid decarboxylase (PhdA) is a prenylated-FMN-dependent (prFMN) enzyme belonging to the UbiD-family of decarboxylases. Many UbiD-like enzymes catalyze (de)carboxylation reactions on aromatic rings and conjugated double bonds are potentially valuable industrial catalysts. We have investigated mechanism PhdA using slow turnover substrate, 2,3-dimethylquinoxaline-5-carboxylic (DQCA). Detailed analysis pH dependence solvent deuterium isotope effects associated with...
The precise modulation of protein-carbohydrate interactions is critical in glycobiology, where multivalent binding governs key cellular processes. As such, synthetic glycopolymers are useful for probing these interactions. Herein, we developed precision (PGPs) with unambiguous local chemical composition and well-defined global structure systematically evaluated the effect polymer length, hydrophobicity, backbone hybridization as well glycan density identity on to both mammalian plant...
Fabrication of membrane proteins in the form NCMN particles using NCMNP2a- x .
Abstract We report three constitutionally isomeric tetrapeptides, each comprising one glutamic acid (E) residue, histidine (H) and two lysine (K S ) residues functionalized with side‐chain hydrophobic ‐aroylthiooxime (SATO) groups. Depending on the order of amino acids, these amphiphilic peptides self‐assembled in aqueous solution into different nanostructures:nanoribbons, a mixture nanotoroids nanoribbons, or nanocoils. Each nanostructure catalyzed hydrolysis model substrate, nanocoils...
Interactions between amino acids and water play an important role in determining the stability folding/unfolding, aqueous solution, of many biological macromolecules, which affects their function. Thus, understanding molecular-level interactions is crucial to tune function solutions. Herein, we have developed nonbonded interaction parameters coarse-grained (CG) models 20 one-site CG model. The parameters, represented using 12-6 Lennard Jones (LJ) potential form, been optimized artificial...
Emerging pathogens are a historic threat to public health and economic stability. Current trial-and-error approaches identify new therapeutics often ineffective due their inefficient exploration of the enormous small molecule design space. Here, we present data-driven computational framework composed hybrid evolutionary algorithms for evolving functional groups on existing drugs improve binding affinity toward main protease (Mpro) SARS-CoV-2. We show that combinations sites critical with...