Πλοήγηση ανά Θέμα "Molecules"

Cheminformatics-aided discovery of small-molecule Protein-Protein Interaction (PPI) dual inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-κB Ligand (RANKL)

Melagraki G., Ntougkos E., Rinotas V., Papaneophytou C., Leonis G., Mavromoustakos T., Kontopidis G., Douni E., Afantitis A., Kollias G. (2017)

We present an in silico drug discovery pipeline developed and applied for the identification and virtual screening of small-molecule Protein-Protein Interaction (PPI) compounds that act as dual inhibitors of TNF and RANKL ...

Development and evaluation of liposomal nanoparticles incorporating dimethoxycurcumin. In vitro toxicity and permeability studies

Zouliati K., Stavropoulou P., Chountoulesi M., Naziris N., Demisli S., Mitsou E., Papadimitriou V., Chatzidaki M., Xenakis A., Demetzos C. (2022)

Liposomes belong to the class of drug delivery nanosystems and are widely used for the incorporation and delivery of lipophilic drug molecules. The present work deals with the physicochemical characterization of different ...

Effect of vibrational degrees of freedom on the heat transfer in polyatomic gases confined between parallel plates

Tantos C., Ghiroldi G.P., Valougeorgis D., Frezzotti A. (2016)

Conductive stationary heat transfer through rarefied nonpolar polyatomic gases, confined between parallel plates maintained at different temperatures, is investigated. It is assumed that gas molecules possess both rotational ...

The human GPCR signal transduction network

Kontou P., Pavlopoulou A., Dimou N., Theodoropoulou M., Braliou G., Tsaousis G., Pavlopoulos G., Hamodrakas S., Bagos P. (2021)

The eukaryotic cell surface G protein-coupled receptors (GPCRs) interact with a wide spectrum of ligands. The intracellular transmission of the extracellular signal is mediated by the selective coupling of GPCRs to G ...

In silico study of levodopa in hydrated lipid bilayers at the atomistic level

Megariotis G., Romanos N., Avramopoulos A., Mikaelian G., Theodorou D.N. (2021)

This article presents atomistic molecular dynamics and umbrella sampling simulations of levodopa at various concentrations in hydrated cholesterol-free 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) and cholesterol-containing ...

Molecular simulations of fluoxetine in hydrated lipid bilayers, as well as in aqueous solutions containing β-cyclodextrin

Megariotis G., Mikaelian G., Avramopoulos A., Romanos N., Theodorou D.N. (2022)

Fluoxetine, which is a well-known antidepressant drug, is studied in hydrated cholesterol-free and cholesterol-containing lipid bilayers through unbiased and biased atomistic molecular dynamics simulations. The latter are ...

Penetration of different liquids in wood-based composites: The effect of adsorption energy

Taghiyari H.R., Majidi R., Arsalan M.G., Moradiyan A., Militz H., Ntalos G., Papadopoulos A.N. (2021)

The penetration properties of three different liquids on the surface of medium-density fiberboard (MDF) and particleboard panels were studied. Water, as a polar liquid, was compared to two other less polar liquids (namely, ...

Similarity search of flexible 3d molecules combining local and global shape descriptors

Axenopoulos A., Rafailidis D., Papadopoulos G., Houstis E.N., Daras P. (2016)

In this paper, a framework for shape-based similarity search of 3D molecular structures is presented. The proposed framework exploits simultaneously the discriminative capabilities of a global, a local, and a hybrid ...

Static second-hyperpolarizability of diffuse electron cyclic compounds M2A2 (M = Be, Mg, Ca; A = Li, Na, K): Effect of basis set and electron correlation

Banerjee P., Avramopoulos A., Nandi P.K. (2019)

In the present work, a number of cyclic planar molecules M2A2 (M = Be, Mg, Ca; A = Li, Na, K)are considered to calculate second-hyperpolarizability using HF, MP2, CCSD, CCSD(T)and DFT methods and 6-311++G(d,p), Sadlej-pVTZ, ...