Neutral peptides in the gas phase: conformation and aggregation issues

E Gloaguen, M Mons, K Schwing… - Chemical Reviews, 2020 - ACS Publications
Combined IR and UV laser spectroscopic techniques in molecular beams merged with
theoretical approaches have proven to be an ideal tool to elucidate intrinsic structural …

Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide

MA Akpe, H Louis, TE Gber, CM Chima… - Computational and …, 2023 - Elsevier
Although Chlorpyrifos which is also called chlorpyrifos ethyl an organophosphate
insecticide, acaricide and miticide has been reported to have been primarily use in the …

Therapeutic Potential of B12N12-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

K Chukwuemeka, H Louis, I Benjamin… - ACS Applied Bio …, 2023 - ACS Publications
In view of the research-substantiated comparative efficiency of nontoxic and bioavailable
nanomaterials synergic with human systems for drug delivery, this work was aimed at …

Thiazole-pyrazoline hybrids as potential antimicrobial agent: Synthesis, biological evaluation, molecular docking, DFT studies and POM analysis

RHH Salih, AH Hasan, NH Hussen, FE Hawaiz… - Journal of Molecular …, 2023 - Elsevier
In this study, an efficient synthesis of new thiazole-pyrazoline hybrids was investigated and
hybrids were screened for their antimicrobial activities against four species of pathogenic …

Isolated neutral peptides

E Gloaguen, M Mons - Gas-Phase IR Spectroscopy and Structure of …, 2015 - Springer
This chapter examines the structural characterisation of isolated neutral amino-acids and
peptides. After a presentation of the experimental and theoretical state-of-the-art in the field …

Characterizing molecular interactions in chemical systems

D Günther, RA Boto, J Contreras-Garcia… - IEEE transactions on …, 2014 - ieeexplore.ieee.org
Interactions between atoms have a major influence on the chemical properties of molecular
systems. While covalent interactions impose the structural integrity of molecules …

Investigation of molecular interactions insight into some biologically active amino acids and aqueous solutions of an anti-malarial drug by physicochemical and …

M Mondal, S Basak, S Choudhury, NN Ghosh… - Journal of Molecular …, 2021 - Elsevier
Herein we have made a comprehensive analysis of the mode of interactions between the L-
Alanine/L-Valine and Chloroquine diphosphate in aqueous solution. Evaluation of different …

Metals (Ga, In) encapsulated aluminum nitride nanotubes (AlNNTs) as nonenzymatic sensors for biomarker volatiles of liver cirrhosis: A computational study

OC Godfrey, H Louis, AG Al-Sehemi, TE Gber… - Journal of Molecular …, 2023 - Elsevier
In the realm of scientific curiosity, the quest to develop groundbreaking biosensor
technology and materials that cater to the urgent societal demands in healthcare …

Molecular dynamics simulations of self-healing topological copolymers with a comblike structure

Y Fang, T Yue, S Li, Z Zhang, J Liu, L Zhang - Macromolecules, 2021 - ACS Publications
Topological copolymers with a comblike structure have been found to have the ability to
recover without the need for extraneous material components and the use of external stimuli; …

Modelling of Tungsten (C59W), Osmium (C59Os), and Platinum (C59Pt) Doped Fullerenes for Drug Delivery of Biguanides (BNG) and Metformin (MET): DFT …

H Louis, MU Akem, I Benjamin, UG Chukwu… - …, 2023 - Wiley Online Library
Owing to the vast range of exciting ideas and chances for the diagnosis and treatment of
diabetes, the number of people with the disease has increased significantly in both …