We report the electrochemical detection of the redox active cardiac biomarker myoglobin
(Mb) using aptamer-functionalized black phosphorus nanostructured electrodes by …

The hydration free energy, structure, and dynamics of the zinc divalent cation are studied
using a polarizable force field in molecular dynamics simulations. Parameters for the Zn2+ …

We developed and validated a novel force field in the context of the AMBER
parameterization for the simulation of zinc (II)-binding proteins. The proposed force field …

Following a previous study by de Courcy et al.(Interdiscip. Sci. Comput. Life Sci. 2009, 1,
55− 60), we demonstrate in this contribution, using quantum chemistry, that metal cations …

Zinc plays important roles in structural stabilization of proteins, enzyme catalysis, and signal
transduction. Many Zn binding sites are located at the interface between the protein and the …

A quantum calibrated polarizable-charge transfer force field (QPCT) has been proposed to
accurately describe the interaction dynamics of zinc–protein complexes. The parameters of …

The present study is the first report on the formation of alkali/alkaline earth metal ion‐heavier
borazine analogue complexes via cation‐lone pair interaction. Density functional …

Interactions between the group XII metals Zn2+ and Cd2+ and amino acid residues play an
important role in biology due to the prevalence of the first and the toxicity of the second …

The reaction of in situ generated E (CN) 3 (E= Sb, Bi) with different amounts of [Ph4P] CN
and [PPN] CN ([PPN]+=[Ph3P–N–PPh3]+) was studied, affording salts bearing the novel …

Methods Density functional theory (DFT) is exclusively used for the study. Polarizable
continuum model (PCM) is used to perform solvent phase study. Natural bond orbital (NBO) …