A5026973748- Lipid Membrane Structure and Behavior
- Recycling and Waste Management Techniques
- Gold and Silver Nanoparticles Synthesis and Applications
- Protein Structure and Dynamics
- Computational Drug Discovery Methods
- Machine Learning in Materials Science
- Advanced biosensing and bioanalysis techniques
- RNA Interference and Gene Delivery
- Microplastics and Plastic Pollution
- Bacterial Genetics and Biotechnology
- RNA and protein synthesis mechanisms
- Catalysis for Biomass Conversion
- Biofuel production and bioconversion
- Surfactants and Colloidal Systems
- Spectroscopy and Quantum Chemical Studies
- Bacterial biofilms and quorum sensing
- Electrostatics and Colloid Interactions
- Polymer crystallization and properties
- Topological and Geometric Data Analysis
- nanoparticles nucleation surface interactions
- Molecular Junctions and Nanostructures
- Nanoparticle-Based Drug Delivery
- Chemistry and Chemical Engineering
- Process Optimization and Integration
- Microbial Metabolic Engineering and Bioproduction
University of Wisconsin–Madison
2017-2025
Great Lakes Bioenergy Research Center
2019-2024
Madison Group (United States)
2018-2020
Massachusetts Institute of Technology
2010-2018
California Institute of Technology
2015-2017
Division of Chemistry
2015
Max Planck Institute of Biophysics
2015
IIT@MIT
2011
This paper reviewed the entire life cycle of plastics and options for management plastic waste to address barriers industrial chemical recycling further provide perceptions on possible opportunities with such materials.
Many plastic packaging materials manufactured today are composites made of distinct polymer layers (i.e., multilayer films). Billions pounds these films produced annually, but manufacturing inefficiencies result in large, corresponding postindustrial waste streams. Although relatively clean (as opposed to municipal wastes) and near-constant composition, no commercially practiced technologies exist fully deconstruct film wastes into pure, recyclable polymers. Here, we demonstrate a unique...
Anionic, monolayer-protected gold nanoparticles (AuNPs) have been shown to nondisruptively penetrate cellular membranes. Here, we show that a critical first step in the penetration process is potentially fusion of such AuNPs with lipid bilayers. Free energy calculations, experiments on unilamellar and multilamellar vesicles, cell studies all support this hypothesis. Furthermore, only favorable for core diameters below size depends monolayer composition.
We explore the potential of nanocrystals (a term used equivalently to nanoparticles) as building blocks for nanomaterials, and current advances open challenges fundamental science developments applications. Nanocrystal assemblies are inherently multiscale, generation revolutionary material properties requires a precise understanding relationship between structure function, former being determined by classical effects latter often quantum effects. With an emphasis on theory computation, we...
Experiments and molecular simulations are combined to understand organic solvent effects, enabling prediction of acid-catalyzed reaction rates for biomass conversion.
The majority of bioactive molecules act on membrane proteins or intracellular targets and therefore needs to partition into cross biological membranes. Natural products often exhibit lipid modifications facilitate critical molecule–membrane interactions, in many cases their bioactivity is markedly reduced upon removal a group. However, despite its importance nature, lipid-conjugation small not commonly used chemical biology medicinal chemistry, the effect such conjugation has been...
Understanding the interactions between nanoparticles (NPs) and lipid bilayers is critical for design of drug delivery carriers, biosensors, biocompatible materials. In particular, it desirable to understand how effectively translocate synthetic molecules through cellular membrane, which acts as a selective barrier regulate transport into cell. this work, we use simulations theory explore role that surface reconstruction may play in non-specific NPs bilayers. We show with mixed...
The composition of the liquid phase can alter rates individual reaction steps and thus selectivity acid-catalyzed reactions, but these solvent effects are difficult to anticipate for design purposes. Herein, we report kinetics Brønsted 1,2-propanediol dehydration in pure water aqueous mixtures polar aprotic cosolvents γ-valerolactone, 1,4-dioxane, tetrahydrofuran, N-methyl-2-pyrrolidone, tetramethylene sulfoxide, dimethyl sulfoxide at 433 K. We find that major product is propanal most...
Abstract The recently reported processing strategy called solvent‐targeted recovery and precipitation (STRAP) enables deconstruction of multilayer plastic packaging films into their constituent resins by selective dissolution. It uses a series solvent washes that are guided thermodynamic calculations polymer solubility. In this work, the use antisolvents in STRAP process was reduced mixtures were considered to enable temperature‐controlled dissolution target polymers films. This as means...
We demonstrate a joint computational and experimental approach to predict polymer solubilities at large scale. This can facilitate solvent screening process design for dissolution-based plastic recycling processes.
Antimicrobial peptides (AMPs) are attractive materials for combating the antimicrobial resistance crisis because they can kill target microbes by directly disrupting cell membranes. Although thousands of AMPs have been discovered, their molecular mechanisms action still poorly understood. One broad mechanism membrane disruption is formation membrane-spanning hydrophilic pores which be stabilized AMPs. In this study, we use dynamics simulations to investigate thermodynamics pore in model...
Multicomponent plastics cannot be processed using mechanical recycling technologies, hindering efforts to deal with plastic waste. include multilayer films, which are widely used for food and healthcare packaging. Multilayer films combine several layers (potentially dozens) of different polymers protect products from external factors (e.g., oxygen, water, temperature, shock, light). Solvent-based separation processes have emerged as a promising alternative recycle these complex materials....
We present an iterative workflow that integrates computational modeling with in vitro experiments to discover synthetic α/β-peptides high selectivities against Candida albicans , a fungal pathogen associated mortality rates.
Gold nanoparticles (AuNPs) protected by a grafted ligand monolayer are commonly used for applications in biosensing, bioimaging, and drug delivery, part because of the ability to tune surface properties modifying composition protecting ligands. If contains multiple distinct species, AuNPs referred as mixed-monolayer-protected particles. A typical mixed consists two linear alkanethiol ligands, with one species end-functionalized confer aqueous solubility. However, inclusion raises questions...
Gold nanoparticles (NPs) have been increasingly used in biological applications that involve potential contact with cellular membranes. As a result, it is essential to gain physical understanding of NP-membrane interactions guide the design next-generation bioactive nanoparticles. In previous work, we showed charged, amphiphilic NPs can fuse lipid bilayers after between protruding solvent-exposed tails and NP monolayer. Fusion was only observed at high-curvature edges large bilayer defects,...
Charged, monolayer-protected gold nanoparticles (AuNPs) with core diameters smaller than 10 nm have recently emerged as a prominent class of nanomaterial for use in targeted drug delivery and biosensing. In particular, recent experimental studies showed that AuNPs protected by binary mixture purely hydrophobic anionic, end-functionalized alkanethiol ligands were able to spontaneously penetrate through cell membranes via non-endocytic, non-disruptive mechanism. The critical step the...
Surfactants are amphiphilic molecules that widely used in consumer products, industrial processes, and biological applications. A critical property of a surfactant is the micelle concentration (CMC), which at undergo cooperative self-assembly solution. Notably, primary method to obtain CMCs experimentally-tensiometry-is laborious expensive. In this study, we show graph convolutional neural networks (GCNs) can predict directly from molecular structure. particular, developed GCN architecture...
A mechanistic understanding of the influence surface properties engineered nanomaterials on their interactions with cells is essential for designing materials applications such as bioimaging and drug delivery well assessing nanomaterial safety. Ligand-coated gold nanoparticles have been widely investigated because highly tunable enable investigations into effect ligand functionalization biological systems. Lipophilic ligands linked to adverse outcomes through membrane disruption, but...
We propose a graph neural network architecture that captures molecular interactions in an explicit manner by combining atomic-level (local) convolution and molecular-level (global) message passing through interaction network.
We report how analysis of the spatial and temporal optical responses liquid crystal (LC) films to targeted gases, when performed using a machine learning methodology, can advance sensing gas mixtures provide important insights into physical processes that underlie sensor response. develop methodology O3 Cl2 (representative an class analytes) LCs supported on metal perchlorate-decorated surfaces as model system. Although both diffuse through LC undergo redox reactions with supporting...
Gold nanoparticles are versatile materials for biological applications because their properties can be modulated by assembling ligands on surface to form monolayers. However, the physicochemical and behaviors of monolayer-protected in environments difficult anticipate they emerge from interplay ligand–ligand ligand–solvent interactions that cannot readily inferred ligand chemical structure alone. In this work, we demonstrate quantitative nanostructure–activity relationship (QNAR) models...
Molecular dynamics (MD) simulations are used in diverse scientific and engineering fields such as drug discovery, materials design, separations, biological systems, reaction engineering. These generate highly complex data sets that capture the 3D spatial positions, dynamics, interactions of thousands molecules. Analyzing MD is key for understanding predicting emergent phenomena identifying drivers tuning design knobs phenomena. In this work, we show Euler characteristic (EC) provides an...