A two-step identification approach for an extended nonlinear double-capacitor model.

Equivalent circuits are one of the most used models for Li-ion cells in the automotive area. However, it is a challenge to these models to be able to capture the cell discharge capacity under different loads, while still being accurate on both continuous charge and dynamic tests, fast to compute, and easy to parametrize from non-specialized data. To tackle this challenge, this paper proposes an extension of the nonlinear double capacitor model by increasing its order, parameter dependency with C-rate, and an identification procedure that exploits the pseudo-linear nature of the problem to find the parameter maps.

Obscure properties of a traditional herb Pittosporum neelgherrense used to treat snakebite envenoming against Daboia russelli venoms.

In tropical nations, snakebite envenomation is a significant public health issue with negative human and social effects. This is due to three factors: 1) more species of the most hazardous snakes are present; 2) emergency medical assistance is not readily available; and 3) inadequate health care. The problems caused by snakebite envenomation have been partially resolved by immunotherapy.

Six-month course and outcome of treatment-seeking individuals with alcohol dependence syndrome.

Background: Despite the availability of several pharmacological and nonpharmacological treatments, a significant proportion of patients with alcohol dependence relapse to alcohol use after treatment. The objectives of this study were to determine the 6-month course and outcome in treatment-seeking individuals with alcohol dependence syndrome and to determine the sociodemographic and clinical correlates of the outcome in these patients.

Materials And Methods: A longitudinal observational study was conducted in treatment-seeking male patients with alcohol dependence syndrome.

Calendar ageing modelling using machine learning: an experimental investigation on lithium ion battery chemistries.

The phenomenon of calendar ageing continues to have an impact on battery systems worldwide by causing them to have undesirable operation life and performance. Predicting the degradation in the capacity can identify whether this phenomenon is occurring for a cell and pave the way for placing mechanisms that can circumvent this behaviour. In this study, the machine learning algorithms, Extreme Gradient Boosting (XGBoost) and artificial neural network (ANN) have been used to predict the calendar ageing data belonging to six types of cell chemistries namely, Lithium Cobalt Oxide, Lithium Iron Phosphate, Lithium Manganese Oxide, Lithium Titanium Oxide, Nickle Cobalt Aluminum Oxide and Nickle Manganese Cobalt Oxide.

Apoptotic Switch in Cancer Stem Cells: A Potential Approach for Cancer Treatment.

Cancer diseases account for about 15% of deaths globally right now, and the percentage may increase in the future. There are more than 100 types of cancer, and each of them is distinct in its origin, microenvironment, growth, metastasis, and signalling pathways. Cancer stem cells are the specialised cells that make cancer more aggressive and difficult to treat.

Cryptic intermediates and metastable states of proteins as predicted by OneG computational method.

Understanding structural excursions of proteins under folding conditions is crucial to map energy landscapes of proteins. In the present study, OneG computational tool has been used for analyzing possible existence of cryptic intermediates and metastable states of 26 proteins for which three prerequisite inputs of the OneG such as atomic coordinates of proteins, free energy of unfolding (ΔG) and free energy of exchange (ΔG) determined in the absence of denaturant were available during the course of the study. The veraciousness of the tool on predicting the partially folded states of the proteins has been comprehensively described using experimental data available for 15 of the 26 proteins.

A Review on Computational Approaches for Analyzing Hydrogen- Deuterium (H/D) Exchange of Proteins.

Native state Hydrogen-Deuterium (H/D) exchange method has been used to study the structures and the unfolding pathways for quite a number of proteins. The H/D exchange method is generally monitored using nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS) techniques. NMR-assisted H/D exchange methods primarily monitor the residue level fluctuation of proteins, whereas MS-assisted H/D exchange methods analyze multifold ensemble conformations of proteins.

Screening chemical inhibitors for alpha-amylase from leaves extracts of (Linn.) and L.

Objectives: Aqueous leaves extracts of and were prepared and effect of the extracts on inhibiting alpha-amylase playing essential roles on converting starch into glucose have been examined using assays.

Methods: Alpha amylase inhibitory assay was used to asses the antidiabetic activity of the extracts. Gas chromatography-mass spectrometry (GC-MS) analysis was performed to identify the volatile molecules of the extracts.

Silencing of FTS increases radiosensitivity by blocking radiation-induced Notch1 activation and spheroid formation in cervical cancer cells.

Increasing evidence(s) suggests that cancer stem cells (CSC) in tumours contribute to radio-resistance and recurrence. Notch plays an important role in the maintenance of CSC in many cancers including cervical cancer. Previously, we have reported the role of Fused Toes Homolog (FTS) in conferring radioresistance in cervical cancer cells in vitro and human subjects.

Antitoxin activity of aqueous extract of root against venom.

Objectives: Snakebites are a significant and severe global health problem. Till date, anti-snake venom serum is the only beneficial remedy existing on treating the snakebite victims. As antivenom was reported to induce early or late adverse reactions to human beings, snake venom neutralizing potential for root extract was tested for the present research by and approaches on toxin.

Computational and in vitro insights on snake venom phospholipase A inhibitor of phytocompound ikshusterol3-O-glucoside of Clematis gouriana Roxb. ex DC.

Ikshusterol3-O-glucoside was isolated from Clematis gouriana Roxb. ex DC. root.

The patient with ischaemic heart disease undergoing non cardiac surgery.

The incidence of ischaemic heart disease (IHD) is increasing. The patients with IHD with or without interventions coming for non-cardiac surgical procedures are also increasing. These patients have increased risk of myocardial ischaemia, myocardial infarction (MI), conduction disturbances, morbidity and mortality during the peri-operative period.

Identification of 2,4-dihydroxy-5-pyrimidinyl imidothiocarbomate as a novel inhibitor to Y box binding protein-1 (YB-1) and its therapeutic actions against breast cancer.

In spite of advances in breast cancer treatment and early diagnosis, drug toxicity, cancer relapse, multidrug resistance and metastasis are the major impediment to the developments of efficient drugs. However, unique druggable targets of cancer cells distinct from the normal cells provide new rationale in cancer treatment. Previous reports clearly emphasize the differential expression and localization of Y box binding protein-1 (YB-1) between normal breast tissues and different stages of breast cancer.

Delineating residues for haemolytic activities of snake venom cardiotoxin 1 from Naja naja as probed by molecular dynamics simulations and in vitro validations.

Cardiotoxins (CTXs) are single polypeptide chain consisting of 59-62 amino acids with four disulfide bridges and globular proteins of simple β-sheet folds. The CTXs are one of principal toxic components causing haemolysis and damaging various cells and belong to three-finger toxin (TFT) superfamily of snake venoms. However, there is no natural or synthetic small molecular inhibitor to the protein toxins to date.

Putative membrane lytic sites of P-type and S-type cardiotoxins from snake venoms as probed by all-atom molecular dynamics simulations.

Cardiotoxins (CTXs) belonging to the three-finger toxin superfamily of snake venoms are one of principal toxic components and the protein toxins exhibit membrane lytic activities when the venoms are injected into victims. In the present study, complex formations between CTX VI (a P-type CTX from Naja atra) and CTX1 (an S-type CTX from Naja naja) on zwitterionic POPC bilayers (a major lipid component of cell membranes) have been studied in near physiological conditions for a total dynamic time scale of 1.35 μs using all-atom molecular dynamics (MD) simulations.

A Review on Structures and Functions of Bcl-2 Family Proteins from Homo sapiens.

Cancer cells evade apoptosis, which is regulated by proteins of Bcl-2 family in the intrinsic pathways. Numerous experimental three-dimensional (3D) structures of the apoptotic proteins and the proteins bound with small chemical molecules/peptides/proteins have been reported in the literature. In this review article, the 3D structures of the Bcl-2 family proteins from Homo sapiens and as well complex structures of the anti-apoptotic proteins bound with small molecular inhibitors reported in the literature to date have been comprehensively listed out and described in detail.

Isolation and characterization of bioactive compounds of Clematis gouriana Roxb. ex DC against snake venom phospholipase A (PLA) computational and in vitro insights.

Bioactive compounds were isolated from Clematis gouriana Roxb. ex DC. The compounds were separated, characterized, the structures elucidated and submitted to the PubChem Database.

Unfolding stabilities of two structurally similar proteins as probed by temperature-induced and force-induced molecular dynamics simulations.

Unfolding stabilities of two homologous proteins, cardiotoxin III and short-neurotoxin (SNTX) belonging to three-finger toxin (TFT) superfamily, have been probed by means of molecular dynamics (MD) simulations. Combined analysis of data obtained from steered MD and all-atom MD simulations at various temperatures in near physiological conditions on the proteins suggested that overall structural stabilities of the two proteins were different from each other and the MD results are consistent with experimental data of the proteins reported in the literature. Rationalization for the differential structural stabilities of the structurally similar proteins has been chiefly attributed to the differences in the structural contacts between C- and N-termini regions in their three-dimensional structures, and the findings endorse the 'CN network' hypothesis proposed to qualitatively analyse the thermodynamic stabilities of proteins belonging to TFT superfamily of snake venoms.

Unfolding stabilities of two paralogous proteins from Naja naja naja (Indian cobra) as probed by molecular dynamics simulations.

Structurally similar but functionally different two paralogous proteins, CTX1 (a cardiotoxin) and LNTX2 (an alpha-neurotoxin), from venom of Naja naja naja have been homology modeled and subjected to molecular dynamics (MD) simulations at four different temperatures (298 K, 310 K, 373 K & 473 K) under close quarters of physiological conditions. Each MD simulation was performed for 25 ns and trajectory structures stored at every 25 ps were used to probe various structural events occurring in the temperature-induced unfolding of the proteins. Notwithstanding their similar scaffolds, the two proteins are drastically differing in their unfolding stabilities from each other.

Screening efficient BH3-mimetics to hBcl-B by means of peptidodynmimetic method.

The crucial residues of hBaxBH3 peptide for interaction with hBcl-B, an anti-apoptotic protein, were identified using molecular docking studies on the polypeptides and temperature-specific molecular dynamic simulations performed for the protein-peptide complex at near-physiological conditions (pH 7.0, 1 atmospheric pressure and 0.1 M NaCl).

In silico methods for designing antagonists to anti-apoptotic members of Bcl-2 family proteins.

Designing antagonists to anti-apoptotic proteins of Bcl-2 family has become an important strategy in cancer chemotherapy. Using experimental techniques and computational methods, a few numbers of lead inhibitors to the antiapoptotic proteins have been reported in the literature and a few of them are under clinical trials. In this review, the lead inhibitors designed using in silico methodologies are exclusively covered, systematically organized and critically evaluated.

OneG: a computational tool for predicting cryptic intermediates in the unfolding kinetics of proteins under native conditions.

Understanding the relationships between conformations of proteins and their stabilities is one key to address the protein folding paradigm. The free energy change (ΔG) of unfolding reactions of proteins is measured by traditional denaturation methods and native hydrogen-deuterium (H/D) exchange methods. However, the free energy of unfolding (ΔG(U)) and the free energy of exchange (ΔG(HX)) of proteins are not in good agreement, though the experimental conditions of both methods are well matching to each other.

In silico designing and screening of lead compounds to NS5-methyltransferase of dengue viruses.

Ribavirin and its 553 analogues have been docked with NS5-methyltransferase of Dengue viruses using Glide-HTVS and Glide-XP computational tools and the compounds have been screened based on their Glide-Gscores to identify lead ribavirin analogues that may act as inhibitors to the enzyme. Upon studying the interactions of ribavirin triphosphate (RTP) and triphosphate of lead ribavirin analogues with NS5-methyltransferase and Janus tyrosine Kinase-2 (JAK2) enzymes using molecular docking and dynamic methods, the possible mechanism by which the ribavirin causes haemolytic anaemia has been proposed. De novo RTP-analogues showing stronger affinities with NS5-methyltransferase and weaker affinities with JAK2 have been designed.