Biomolecular Diffusion in Nanofluidics

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In aqueous solutions, a charged surface causes the redistribution of nearby ions. The ion layers formed are known as the electrical double layer (EDL), and are widespread in many systems involving electrochemistry, colloidal science, biomedicine, and energ ...

The interplay of synthetic DNA nanostructures and lipid membranes is an exciting frontier in bioengineering, with the potential to transform synthetic biology and nanomedicine. However, the fundamental principles underlying their interactions-particularly ...

Physical adsorption is crucial in many industrial processes, prompting researchers to develop new materials for energy-efficient processes. Porous adsorbents are particularly promising due to their design flexibility, and computational screening has accele ...

The phenomenon of allostery, a general property in proteins that has been heralded as "the second secret of life" remains elusive to our understanding and even more challenging to incorporate into protein design. One example of allosteric proteins with gre ...

DNA origami nanoparticles (DONs) offer a powerful platform for interfacing with biological systems due to their precise structural programmability and molecular addressability. However, their performance is highly dependent on their stability and interacti ...

Spacecraft dielectrics in the complex space environment often suffer charging and discharging, causing on-orbit anomalies and failures. Studying charge transport in the dielectric during a spacecraft's charging process is crucial. It helps take measures li ...

Post-translational modifications (PTMs) play a pivotal role in regulating protein structure, interaction, and function. Aberrant PTM patterns are associated with diseases. Moreover, individual PTMs have a complex interaction with each other, known as PTM c ...

Gold plays a dominant role in our modern society. Initially used in coinage and jewelry, it has become an essential metal for the electronics industries. Today, more gold is consumed than mined from virgin ores. Therefore, gold recycling methods have becom ...

The application of computational biology in drug development for membrane protein targets has experienced a boost from recent developments in deep learning-driven structure prediction, increased speed and resolution of structure elucidation, machine learni ...

Understanding the impact of composition and interfaces between metals and oxides is a goal of interest for many chemical reactions. Herein, we propose a framework to map correlations between the electrochemical behavior of the oxide and the stability and r ...

As the fundamental machinery orchestrating cellular functions, proteins influence the state of every cell profoundly. As cells exhibit significant variations from one to another, analyzing the proteome on a single-cell level is imperative to unravel their ...

Germanium (Ge) nanowires hold great promise as building blocks for hole spin-based quantum processors. Realizing this potential requires their direct integration onto silicon (Si) wafers. This work introduces V-groove-confined selective epitaxy to enable t ...

Molecular junctions represent a fascinating frontier in the realm of nanotechnology and are one of the smallest optoelectronic devices possible, consisting of individual molecules or a group of molecules that serve as the active element sandwiched between ...

We demonstrate the reversible control of interactions between a local molecular spin, hosted within an iron phthalocyanine (FePc) molecule, and the conduction electrons of a supporting Au(111) surface. Using the tip of a scanning tunneling microscope, we d ...

We present a numerical model for the approximation of multiphase flows with free surfaces and strong interfacial effects. The model relies on the multiphase incompressible Navier-Stokes equations, and includes surface tension effects on the interfaces betw ...

Quantum computing is expected to complement classical von-Neumann architectures in solving problems beyond the reach of conventional digital machines. This new model of computation leverages the rich complexity of many-body quantum systems to perform compu ...

Redox homeostasis is a key factor in maintaining cellular function and health. The main determinant of the intracellular redox potential is ubiquitous glutathione (GSH) together with its oxidized dimer (GSSG). Importantly, both redox equilibrium and GSH ho ...

Recordings of the physiological history of cells provide insights into biological processes, yet obtaining such recordings is a challenge. To address this, we introduce a method to record transient cellular events for later analysis. We designed proteins t ...

In the field of electrochemical CO2 reduction, both continuum models and molecular dynamics (MD) models have been used to understand the electric double layer (EDL). MD often focuses on the region within a few nm of the electrode, while continuum models ca ...

The field of protein design has made remarkable progress over the past decade. Historically, the low reliability of purely structure-based design methods limited their application, but recent strategies that combine structure-based and sequence-based calcu ...

Biomolecular Diffusion in Nanofluidics

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Second harmonic scattering of nanoparticles: A journey into the electrical double layer

Electrostatic and Hydrophobic Mediation in DNA/Lipid Interactions: Toward the Design of Tailored DNA/Membrane Interfaces

Classical density functional theory as a fast and accurate method for adsorption property prediction of porous materials

From Sequence to Dynamics to Function: Computational Design of Allostery and Ligand Selectivity in G-Protein Coupled Receptors

Mapping the Operative Space for Polymer-Biostabilized DNA Origami

Dynamic Charge Transport Behavior of Double-layer Thin Film Materials Under Electron Beam Irradiation

Investigating the intra-molecular and inter-molecular effects of post-translational modifications on intrinsically disordered protein regions and structured protein regions

Precious Metals recovery using novel metal-organic framework (MOF)

Computational drug development for membrane protein targets

The Chemical Nature of the Oxide Directs the Stability and Reactivity of Copper|Oxide Interfaces in the Electrochemical CO2 Reduction Reaction

Development of tools and methods for protein identification: From single molecules to in vivo applications

Gate-Tunable Hole Transport in In-Plane Ge Nanowires by V-Groove Confined Selective Epitaxy

Plasmonically enhanced molecular junctions for investigation of atomic-scale fluctuations in self-assembled monolayers

Engineering Spin Interaction Channels of FePc on Au(111)

A cut-cell method for the numerical simulation of 3D multiphase flows with strong interfacial effects

Electron Spin Qubit Architectures on Fully Depleted Silicon-On-Insulator Substrates for Scalable Quantum Computing

HaloTag-Based Tools for Live-Cell Imaging and Elucidation of Organellar Redox Biology

Recording physiological history of cells with chemical labeling

Contrasting Views of the Electric Double Layer in Electrochemical CO2 Reduction: Continuum Models vs Molecular Dynamics

Opportunities and challenges in design and optimization of protein function