A5056194448- Membrane Separation Technologies
- Glycosylation and Glycoproteins Research
- Enzyme Catalysis and Immobilization
- Carbohydrate Chemistry and Synthesis
- Surfactants and Colloidal Systems
- NMR spectroscopy and applications
- Mass Spectrometry Techniques and Applications
- Protein Structure and Dynamics
- Click Chemistry and Applications
- Spectroscopy and Quantum Chemical Studies
- Dialysis and Renal Disease Management
- Microplastics and Plastic Pollution
- Plant Reproductive Biology
- Nanowire Synthesis and Applications
- Graphene and Nanomaterials Applications
- Polysaccharides and Plant Cell Walls
- biodegradable polymer synthesis and properties
- Photochemistry and Electron Transfer Studies
- Effects and risks of endocrine disrupting chemicals
- Biofuel production and bioconversion
- Microbial metabolism and enzyme function
- Microbial Metabolic Engineering and Bioproduction
- Muscle and Compartmental Disorders
- Plant nutrient uptake and metabolism
- Metal-Catalyzed Oxygenation Mechanisms
University of Washington
2022-2024
University of Michigan
2018-2022
University of Rochester
2015-2020
Ann Arbor Center for Independent Living
2018
Abstract Polyethylene terephthalate (PET), the most abundantly produced polyester plastic, can be depolymerized by Ideonella sakaiensis PETase enzyme. Based on multiple crystal structures, reaction has been proposed to proceed via a two-step serine hydrolase mechanism mediated serine-histidine-aspartate catalytic triad. To elucidate multi-step mechanism, we use transition path sampling and likelihood maximization identify optimal coordinates for We predict that deacylation is likely...
In plants, changes in cell size and shape during development fundamentally depend on the ability to synthesize modify wall polysaccharides. The main classes of polysaccharides produced by terrestrial plants are cellulose, hemicelluloses, pectins. Members cellulose synthase (CESA) synthase-like (CSL) families encode glycosyltransferases that β-1,4-linked glycan backbones most hemicellulosic comprise plant walls. Cellulose microfibrils major load-bearing component walls assembled from...
Abstract Conventional hemodialysis (HD) uses floor‐standing instruments and bulky dialysis cartridges containing ≈2 m 2 of 10 micrometer thick, tortuous‐path membranes. Portable wearable HD systems can improve outcomes for patients with end‐stage renal disease by facilitating more frequent, longer at home, providing physiological toxin clearance. Developing devices these benefits requires highly efficient membranes to clear clinically relevant toxins in small formats. Here, the ability...
Hemodialysis involves large, periodic treatment doses using large-area membranes. If the permeability of dialysis membranes could be increased, it would reduce necessary dialyzer size and enable a wearable device that administers continuous, low dose chronic kidney disease. This paper explores application ultrathin silicon to this purpose, by way analytical finite element models diffusive convective transport plasma solutes during hemodialysis, which we show predictive experimental results....
The misfolding of α-synuclein (αS) into amyloid aggregates is catalyzed by hydrophobic surfaces and associated with severe brain disorders, such as Parkinson's disease. Despite the important role interfaces, three-dimensional structure αS at interfaces still not clear. We report interface-specific sum frequency generation (SFG) experiments monomeric binding to air-water interface, a model system for surfaces. combine SFG spectra calculations theoretical based on molecular dynamics...
First unbiased transition path sampling study of a glycosynthase enzyme reveals single-step mechanism with oxocarbenium-like state.
Abstract Engineering of carbohydrate-active enzymes like glycosynthases for chemoenzymatic synthesis bespoke oligosaccharides has been limited by the lack suitable directed evolution based protein engineering methods. Currently there are no ultrahigh-throughput screening methods available rapid and highly sensitive single cell-based evolved glycosynthase employing azido sugars as substrates. Here, we report a fluorescence-based approach click-chemistry selective detection glycosyl azides...
Transition path sampling methods are powerful tools for studying the dynamics of rare events in molecular simulations. However, these generally restricted to experts with knowledge and resources properly set up analyze often hundreds thousands simulations that constitute a complete study. Aimless Ensemble Sampling Analysis (ATESA) is new open-source software program written Python automates full transition workflow based on aimless shooting algorithm, streamlining process reducing barrier...
Engineering of carbohydrate-active enzymes such as glycosynthases to enable chemoenzymatic synthesis bespoke oligosaccharides has been limited by the lack suitable ultrahigh-throughput screening methods capable robustly detecting either starting substrates or end-products glycosidic bond formation reaction. Currently, there are available for rapid and highly sensitive single-cell-based glycosynthase employing azido sugars activated donor glycosyl substrates. Here, we report a...
Extracorporeal blood therapies such as hemodialysis and extracorporeal membrane oxygenation supplement or replace organ function by the exchange of molecules between another fluid across a semi-permeable membrane. Traditionally, these membranes are made polymers with large surface areas thicknesses on scale microns. Therapeutic gas toxin clearance in devices occurs predominantly diffusion, process that is described an inverse square law relating distance to average time diffusing particle...
Data science and machine learning are revolutionizing enzyme engineering; however, high-throughput simulations for screening large libraries of variants remain a challenge. Here, we present novel but highly simple approach to comparing with fully atomistic classical molecular dynamics (MD) on tractable timescale. Our method greatly simplifies the problem by restricting sampling only reaction transition state, show that resulting measurements transition-state stability well correlated...
The misfolding of ⍺-synuclein (aS) into amyloid aggregates is associated with severe brain disorders. Aggregat-ed copies aS are found in the observed tissues from Parkinson’s patients. Surfaces known to catalyze formation aggregates. Despite importance role inter-faces and several decades structural studies, 3D structure when bound interfaces still not completely clear. Hydrophobic particularly important here. We report interface-specific sum-frequency generation (SFG) experiments determine...