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Fragment molecular orbital (FMO) calculations were performed in aqueous media which allowed us to obtain the interaction energy between the human estrogen receptor $\alpha$ ligand-binding domain (ER) and the selected ligands (L):…
This study explores the responses to ketamine in patients with treatment-resistant depression (TRD) using a wearable forehead electroencephalography (EEG) device. We recruited fifty-five outpatients with TRD who were randomised into three…
We investigate the influence of disorders in terminal ethylene groups of BEDT-TTF molecules (ethylene-disorders) on the vortex pinning of the organic superconductor $\kappa$-(BEDT-TTF)$_2$Cu[N(CN)$_2$]Br. Magnetization measurements are…
Trans-activating transcriptional activator (TAT), a cell-penetrating peptide, has been extensively used for facilitating cellular uptake and nuclear targeting of drug delivery systems. However, the positively charged TAT peptide usually…
Three-component fermion beyond the conventional Dirac Weyl Majorana classification attracts extensive attentions recently and many efforts have been paid to explore their superconductivity. Based on first-principles calculations, we…
Using Density functional theory (DFT) in conjunction with a solvation model we have investigated the phenomenon of eletrode-electrolyte interaction at the electrode surface and its consequences on the electrochemical properties like the…
We have deposited polycrystalline Re doped $(Fe_{65}Co_{35})_{100-x}Re_{x}$ (0 $\leq$ x $\leq$ 12.6 at\%) thin films grown under identical conditions and sandwiched between thin layers of Ru in order to study the phenomenon of spin pumping…
This study systematically investigates the regulation mechanisms of backbone topology (tri-/tetracyclic arenes), substitution positions, and functional groups on charge transport properties through molecular design of…
Cocaine addiction is a psychosocial disorder induced by the chronic use of cocaine and causes a large of number deaths around the world. Despite many decades' effort, no drugs have been approved by the Food and Drug Administration (FDA) for…
In this paper, we present the design and the analysis of an electrochemical circuit for measuring the concentrations of therapeutic drugs using structure-switching aptamers. Aptamers are single-stranded nucleic acids, whose sequence is…
In the search for novel organic charge transfer salts with variable charge transfer degree we study the effects of two modifications to the recently synthesized donor-acceptor Tetramethoxypyrene (TMP)-Tetracyanoquinodimethane (TCNQ). One is…
The study expands the application of scikit-learn-based machine learning (ML) to the prediction of small biomolecule functionalities based on Carbon 13 isotope (13C) NMR spectroscopy data derived from Simplified Molecular Input Line Entry…
Antibiotic resistance is a worldwide challenge. A potential approach to block resistance is to simultaneously inhibit WT and known escape variants of the target bacterial protein. Here we applied an integrated computational and experimental…
We report the synthesis of fine particles of a well-known geometrically frustrated spin-chain compound Ca3Co2O6 through a new route, namely, a pyrophoric method employing triathanolamine (TEA) and studied the magnetic behavior of such…
We present preliminary results that quantify network robustness and fragility of Ewing sarcoma (ES), a rare pediatric bone cancer that often exhibits de novo or acquired drug resistance. By identifying novel proteins or pathways susceptible…
In the bilayer ReS$ _{2} $ channel of a field-effect transistor (FET), we demonstrate using Raman spectroscopy that electron doping (n) results in softening of frequency and broadening of linewidth of the in-plane vibrational modes, leaving…
We have analyzed two mechanisms proposed recently for superconductivity in doped SrTiO3 - the plasmon-mediated pairing and the potential of an instantaneous attraction between two electrons that owes its origin to the exchange by…
LaFe1-yCoyAsO1-xFx (x=0.11) with various y values were prepared and their electrical resistivities, superconducting diamagnetisms and Hall coefficients have been measured. 75As- and 135La-NMR studies have also been carried out In spite of…
The impact of repetitive transcranial magnetic stimulation (rTMS) on methamphetamine (METH) users' craving levels is often assessed using questionnaires. This study explores the feasibility of using neural signals to obtain more objective…
Starting from the lead structure we have identified in our previous works, we are extending our insight understanding of its potential inhibitory effect against both EGFR and HER2 receptors. Herein and using extended molecular dynamic…