Effect of confinement on water properties in super-hydrophilic pores using MD simulations with the mW model.

Context: We explore the influence of strongly hydrophilic confinement on various properties of water, such as density, enthalpy, potential energy, radial distribution function, entropy, specific heat capacity, structural dynamics, and transition temperatures (freezing and melting temperatures), using monatomic water (mW) model. The properties of water are found to be dependent on confinement and the wall-fluid surface interaction. Hysteresis loops are observed for density, enthalpy, potential energy, and entropy around the transition temperatures, while the size of hysteresis loops varies with confinement and surface interaction.

Design of insensitive high explosives based on FOX-7: a theoretical prospectives.

Context: This article presents a theoretical study of three insensitive high explosives based on the FOX-7 moiety. A few heterocyclic five- and six-member nitrogen-rich compounds have been created in an effort to better serve as a potential insensitive high explosive. It has been addressed how these molecules should be optimised in terms of stability, sensitivity, detonation properties, IR frequency computations, formal charge calculations, and more.

Probing the general base for DNA polymerization in telomerase: a molecular dynamics investigation.

Telomerase is an RNA-dependent DNA polymerase that plays a role in the maintenance of the 3' end of the eukaryotic chromosome, known as a telomere, by catalyzing the DNA polymerization reaction in cancer and embryonic stem cells. The detailed molecular details of the DNA polymerization by telomerase, especially the general base for deprotonating the terminal 3'-hydroxyl, which triggers the chemical reaction, remain elusive. We conducted a computational investigation using hybrid quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations to probe the detailed mechanism of the reaction.

Elucidating the Molecular Basis of Avibactam-Mediated Inhibition of Class A β-Lactamases.

Disseminating antibiotic resistance rendered by bacteria against the widely used β-lactam antibiotics is a serious concern for public health care. The development of inhibitors for drug-resistant β-lactamase enzymes is vital to combat this rapidly escalating problem. Recently, the U.

Platelet Indices as a Marker of Severity in Non-diabetic NonHypertensive Acute Ischemic Stroke Patients.

Background: Platelet activation & aggregation are critical in pathogenesis of acute ischemic stroke. Mean platelet volume (MPV) & Platelet distribution width (PDW) are markers & determinants of platelet function. Larger platelets are metabolically more active, produce more prothrombotic factors, aggregate more easily & act as index of homeostasis and its dysfunction thrombosis.

Molecular insights into avibactam mediated class C β-lactamase inhibition: competition between reverse acylation and hydrolysis through desulfation.

Avibactam is one of the promising next generation β-lactamase inhibitors due to its exceptional inhibition against wide-spectrum serine β-lactamases. The unusual reversible acylation mechanism has particularly gained interest to explain the inhibition mechanism of avibactam. We explore the mechanism of acylation and deacylation involving avibactam in class-C β-lactamases (CBLs) through hybrid quantum mechanical/molecular mechanical (QM/MM) enhanced sampling molecular dynamics (MD) simulations.

Hydrolysis of cephalexin and meropenem by New Delhi metallo-β-lactamase: the substrate protonation mechanism is drug dependent.

Emergence of antibiotic resistance due to New Delhi metallo-β-lactamase (NDM-1) bacterial enzymes is of great concern due to their ability to hydrolyze a wide range of antibiotics. There are ongoing efforts to obtain the atomistic details of the hydrolysis mechanism in order to develop inhibitors for NDM-1. In particular, it remains elusive how drug molecules of different families of antibiotics are hydrolyzed by NDM-1 in an efficient manner.

Coexistence of cutaneous tuberculosis (scrofuloderma) and hanseniasis-a rare presentation.

Cutaneous tuberculosis, pulmonary tuberculosis and hanseniasis are all caused by different spp. of Mycobacterium, an intracellular pathogen whose development depends on impaired cell mediated immunity. Scrofuloderma is the most common variant of cutaneous tuberculosis, which is characterized by a direct extension of the skin which overlies the infected lymph gland, bone or joint, that breaks down to form an undermined ulcer.