Related papers: Substrate-Enzyme Interaction in Pig Liver Esterase
The interaction potential between supported floating bilayers has been determined by grazing incidence specular and off-specular scattering using synchrotron radiation. Our measurements demonstrate that floating bilayers are significantly…
Graphene serves as an ideal platform to investigate the microscopic structure and reaction kinetics at the graphitic electrode interfaces. However, graphene is susceptible to various extrinsic factors, e.g. substrate, causing much confusion…
A new process for obtaining the ethyl esters of volatile fatty acids with ethanol by using aluminium chloride hexahydrate as a catalyst is proposed. Aluminium chloride not only exhibits good activity, composition equilibrium is achieved…
A prototypical organic photovoltaic material is a heterojunction composed of the blend of regioregular poly(3-hexylthiophene) (P3HT) and [6,6]-phenyl-C$_{61}$-butyric acid methyl ester (PCBM). Microscopic understanding of the energy…
Clathrate hydrate is a naturally occurring ice-like solid which forms in water phase under suitable temperature and pressure conditions, in the presence of one or more hydrophobic molecules. It also forms inside the oil and gas pipes…
The activity and stability of a platinum nanoparticle (NP) is not only affected by its size but additionally depends on its shape. To this end, simulations can identify structure-property relationships to make a priori decisions on the most…
Enzymes have been shown to diffuse faster in the presence of their reactants. Recently, we revealed new insights into this process of enhanced diffusion using single-particle tracking (SPT) with total internal reflection fluorescence (TIRF)…
Peptide T is a synthetic octapeptide fragment, which corresponds to the region 185-192 of the gp120 HIV coat protein and functions as a viral entry inhibitor. In this work, a folding molecular dynamics simulation of peptide T in a…
We employ first-principles density functional theory (DFT) calculations to investigate the structural, electronic, and catalytic properties of biphenylene supported on various metal substrates. The substrates considered are the (111)…
We investigate the molecular acceptors 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA), 2,3,5,6-tetra uoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), and 4,5,9,10-pyrenetetraone (PYTON) on Ag(111) using densityfunctional theory.…
The rate-limiting step of some enzymatic reactions is a physical step, i.e. diffusion. The efficiency of such reactions can be improved through an increase in the arrival rate of the substrate molecules, e.g. by a directed passage of…
Trapping by active sites on surfaces plays important roles in various chemical and biological processes, including catalysis, enzymatic reactions, and viral entry into host cells. However, the mechanisms of these processes remain not well…
Met-enkephalin, one of the smallest opiate peptides and an important neurotransmitter, is a widely used benchmarking problem in the field of molecular simulation. Through its range of possible low-temperature conformations separated by…
A stochastic model for the dynamics of enzymatic catalysis in explicit, effective solvents under physiological conditions is presented. Analytically-computed first passage time densities of a diffusing particle in a spherical shell with…
Enzyme-substrate kinetics form the basis of many biomolecular processes. The interplay between substrate binding and substrate geometry can give rise to long-range interactions between enzyme binding events. Here, we study a general model…
In this paper, carried out were the investigations on the synthetic reaction mechanisms of 3,4-epoxybutyric acid (EBA) from 3-hydroxy-{\gamma}-butyrolactone (HBL) with two different activating agents, methanesulfonyl chloride (MC) or acetic…
The measured low initial sticking probability of oxygen molecules at the Al(111) surface that had puzzled the field for many years was recently explained in a non-adiabatic picture invoking spin-selection rules [J. Behler et al., Phys. Rev.…
We study the transient dynamics of a viscous liquid contained in a narrow gap between a rigid surface and a parallel elastic plate. The elastic plate is deformed due to an externally applied time-varying pressure-field. We model the…
Biological systems achieve adaptive mechanical responses through reaction-diffusion processes that couple chemical wave propagation to structural transitions. Although synthetic hydrogels with enzymatic reactions offer a platform for…
The cooperative binding of molecular agents onto a substrate is pervasive in living systems. To study whether a system shows cooperativity, one can rely on a fluctuation analysis of quantities such as the number of substrate-bound units and…