Biological protein channels have many remarkable properties such as gating, high permeability, and selectivity, which motivated researchers to mimic their functions for practical applications. Herein, using molecular dynamics simulations, we design bioinspired nanopores in graphene sheets that can discriminate between Na(+) K(+), two ions with very similar properties. The simulation results show that, under transmembrane voltage bias, a nanopore containing four carbonyl groups the...

The orientation of antibodies on surfaces is critical to the performance biosensors. Due charge distribution within an antibody molecule, it hoped that adsorbed can be controlled by adjusting microenvironments (e.g., surface and solution properties). In this work, we investigated orientations two types monoclonal anti-human chorionic gonadotropin (anti-hCG) NH2 (positively charged) COOH (negatively terminated self-assembled monolayers (SAMs) plasmon resonance (SPR) Adsorbed molecules were...

A computational study is reported to high-throughput screen 137953 MOFs for a single-step membrane separation of CO₂/N₂/CH₄ mixture.

A novel ZIF-100 membrane with high H₂/CO₂ selectivity has been developed on a polydopamine-based alumina support.

A joint experimental and computational study of noble gas adsorption in the metal–organic framework (MOF) material HKUST-1 has been carried out. Using a standard analyzer fitted with cryostat, isotherms were measured for Xe, Kr, Ar, Ne at optimum temperatures determination loading-dependent heats using Clausius–Clapeyron equation. Direct calorimetric measurements Kr Xe provide comparable adsorption. detailed analysis data alongside complementary grand canonical Monte Carlo (GCMC) simulations...

The development of readily accessible and interpretable descriptors is pivotal yet challenging in the rational design metal-organic framework (MOF) catalysts. This study presents a straightforward physically activity descriptor for oxygen evolution reaction (OER), derived from dataset bimetallic Ni-based MOFs. Through an artificial-intelligence (AI) data-mining subgroup discovery (SGD) approach, combination d-band center number missing electrons e

The behavior of water in carbon nanotubes has recently received increasing attention since some theoretical work shown that have the potential to be used as proton-conducting pores for a variety biological applications. properties nanotube strongly depend on its diameter and helicity; therefore, their influences molecules confined fully examined better understanding nanotube's In this work, molecular dynamics simulations were performed under ambient conditions armchair zigzag type segments...

Cytochrome c (Cyt-c) is an important membrane electron-transfer protein. To maximize its electron transfer, adsorbed Cyt-c should have a preferred orientation with heme ring close and perpendicular to the surface. Moreover, keep native conformation. In this work, conformation of on carboxyl-terminated self-assembled monolayers (SAMs) are investigated by combined Monte Carlo molecular dynamics simulation approach. The root-mean-square deviation, radius gyration, eccentricity, dipole moment,...

In this work, we develop a new residue-based protein−surface interaction potential model. With model, the adsorption and orientation of two antibodies, IgG1 IgG2a, are studied by Monte Carlo simulations. Effects surface charge density sign, solution ionic strength examined in our Simulation results show that van der Waals electrostatic interactions codetermine adsorbed antibodies. At low high strength, where dominate, both IgG2a exhibit multiple orientations. there preferred orientations for...

We performed molecular dynamics simulations of the hydration Na+ and K+ in infinitely long single-walled armchair carbon nanotubes (CNTs) at 298 K. Simulation results indicate that preferential orientation water molecules coordination shells these two cations presents an anomalous change CNTs causes a diameter-dependent variation for interaction energy between cation its shell. In five this work, it is energetically favorable confining hydrated inside narrow with diameters 0.60 0.73 nm,...

In this work, the parallel tempering Monte Carlo (PTMC) algorithm is applied to accurately and efficiently identify global-minimum-energy orientation of a protein adsorbed on surface in single simulation. When applying PTMC method simulate lysozyme charged surfaces, it found that could easily be negatively surfaces with “side-on” “back-on” orientations. driven by dominant electrostatic interactions, tends side-on for which active site faces sideways. The agrees well experimental results...

A total of 41 825 metal–organic frameworks (MOFs) were computationally screened toward the design amine-functionalized MOFs for CO₂ separation.

Adsorption orientations of lipase on different nanomaterials with surface chemistry.

In this work, the adsorptions of hydrophobin (HFBI) on four different self-assembled monolayers (SAMs) (i.e., CH3-SAM, OH-SAM, COOH-SAM, and NH2-SAM) were investigated by parallel tempering Monte Carlo molecular dynamics simulations. Simulation results indicate that orientation HFBI adsorbed neutral surfaces is dominated a hydrophobic dipole. adsorbs CH3-SAM through its patch adopts nearly vertical dipole relative to surface, while it horizontal when hydrophilic OH-SAM. For charged SAM...

Coarse-grained simulations are adopted to study the adsorption behavior of lysozyme on different (hydrophobic, neutral hydrophilic, zwitterionic, negatively charged, and positively charged) surfaces at mesoscopic microsecond time scale (1.2 μs). Simulation results indicate following: (i) conformation change hydrophobic surface is bigger than any other studied surfaces; (ii) active sites faced with a "top end-on" orientation, while they exposed liquid phase hydrophilic "back-on" orientation;...

Developing metal–organic frameworks (MOFs) with moisture-resistant feature or moisture-enhanced adsorption is challenging for the practical CO2 capture under humid conditions. In this work, conditions, behaviors of two iron-based MOF materials, PCN-250(Fe3) and PCN-250(Fe2Co), were investigated. An interesting phenomenon observed that materials demonstrate an unusual CO2. For PCN-250 frameworks, H2O molecule induces a remarkable increase in uptake dynamic from CO2/N2 (15:85) mixture....

It is well recognized that ice-like water can be formed in carbon nanotubes (CNTs). Here, we perform molecular dynamics simulations of the hydration Na+, K+ and Cl– armchair CNT(n,n) (n = 6, 7, 8, 9 10) at 300 K to elucidate effect such structures on ionic hydration. found interaction Na+ with molecules enhanced CNT(8,8), but similar or weaker than bulk other CNTs. In bulk, orient specific directions around ions due electrostatic between them. Under confinement CNTs, hydrogen bonds first...

Highly robust indium based InOF-1 was synthesized by the solvothermal method for separation of C3H8/CH4 and C2H6/CH4. Its adsorption performance investigated isotherms (CH4, C2H6, C3H8) breakthrough experiments. Results showed that C3H8, CH4 capacities were 4.25, 4.14, 0.64 mmol/g at 298 K 100 kPa. The selectivities C2H6/CH4 equimolar mixtures up to 91 17 on ideal adsorbed solution theory (IAST). Importantly, potential industrial also confirmed Furthermore, we employed configurational-biased...