Revisiting the electron transfer pathways between amicyanin and cytochrome from a theoretical perspective.

The phenomenon of electron transfer between cytochrome and amicyanin is a prevalent chemical process found in biological systems. In this study, we used MD simulation to explore the dynamic conformational changes and studied the possibilities of different electron transport pathways. Along with DFT computations, we employed the non-equilibrium green function for identifying electron transport channels within the system.

Design, control, aerodynamic performances, and structural integrity investigations of compact ducted drone with co-axial propeller for high altitude surveillance.

Compact multi-rotor unmanned aerial vehicles (UAVs) can be operated in many challenging environmental conditions. In case the UAV requires certain considerations in designing like lightweight, efficient propulsion system and others depending upon the application, the hybrid UAV comes into play when the usual UAV types cannot be sufficient to meet the requirements. The propulsion system for the UAV was selected to be coaxial rotors because it has a high thrust-to-weight ratio and to increase the efficiency of the propulsion system, a unique propeller was proposed to achieve higher thrust.

A computational study to determine the role of σ-hole in Br/OH substituted nido-carborane and its binding capabilities.

A detailed investigation of the σ-hole on the halogen atom present in the nido-heteroboranes is made by employing quantum mechanical methods. The bromide and the hydroxyl groups are incorporated in the exo-substituents of the nido-boranes. The potential of the bromide σ-hole was compared to that of electrostatic potential of hydroxyl group counterpart.

The first HyDRA challenge for computational vibrational spectroscopy.

Vibrational spectroscopy in supersonic jet expansions is a powerful tool to assess molecular aggregates in close to ideal conditions for the benchmarking of quantum chemical approaches. The low temperatures achieved as well as the absence of environment effects allow for a direct comparison between computed and experimental spectra. This provides potential benchmarking data which can be revisited to hone different computational techniques, and it allows for the critical analysis of procedures under the setting of a blind challenge.

CmPn/CmP Signaling Networks in the Maintenance of the Blood Vessel Barrier.

Cerebral cavernous malformations (CCMs) arise when capillaries within the brain enlarge abnormally, causing the blood-brain barrier (BBB) to break down. The BBB serves as a sophisticated interface that controls molecular interactions between the bloodstream and the central nervous system. The neurovascular unit (NVU) is a complex structure made up of neurons, astrocytes, endothelial cells (ECs), pericytes, microglia, and basement membranes, which work together to maintain blood-brain barrier (BBB) permeability.

Membrane Progesterone Receptors (mPRs/PAQRs) Are Going beyond Its Initial Definitions.

Progesterone (PRG) is a key cyclical reproductive hormone that has a significant impact on female organs in vertebrates. It is mainly produced by the corpus luteum of the ovaries, but can also be generated from other sources such as the adrenal cortex, Leydig cells of the testes and neuronal and glial cells. PRG has wide-ranging physiological effects, including impacts on metabolic systems, central nervous systems and reproductive systems in both genders.

A Case Report of Pseudomyxoma Peritonei Arising From Primary Mucinous Ovarian Neoplasms.

Pseudomyxoma peritonei (PMP) is a rare manifestation of primary mucinous neoplasms. We report two rare cases of PMP originating from mucinous primary ovarian neoplasms. The case series discusses the cases of female patients aged 86 and 52 years who presented with worsening dyspepsia, abdominal distension, pelvic pain, and altered bowel habits.

Advances in bio food packaging - An overview.

In recent years, there has been an increase in demand for bioactive techniques in the food packaging industry. Although edible packaging is popular, it has yet to be effectively implemented into the market. Packaging made of plastics and chemicals is widely employed in the market today, posing a threat to the environment and living creatures.

Limited sequence MRI to improve standards of care for suspected cauda equina syndrome.

Aims: Early cases of cauda equina syndrome (CES) often present with nonspecific symptoms and signs, and it is recommended that patients undergo emergency MRI regardless of the time since presentation. This creates substantial pressure on resources, with many scans performed to rule out cauda equina rather than confirm it. We propose that compression of the cauda equina should be apparent with a limited sequence (LS) scan that takes significantly less time to perform.

Improved itaconic acid production by Aspergillus niveus using blended algal biomass hydrolysate and glycerol as substrates.

Superfluous algal biomass hydrolysate and purified glycerol obtained from biodiesel production were utilized for the production of itaconic acid by Aspergillus niveus. The lipid extracted Gracilaria edulis algal biomass residual was subjected to a pretreatment for the enhanced production of itaconic acid. Glycerol acquired from biodiesel production was pretreated and utilized as a substrate for itaconic acid production.

Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.

Accurate prediction of protein-ligand binding affinities is essential for hit-to-lead optimization and virtual screening. The reliability of scoring functions can be improved by including quantum effects. Here, we demonstrate the ranking power of the semiempirical quantum mechanics (SQM)/implicit solvent (COSMO) scoring function by using a challenging set of 10 inhibitors binding to carbonic anhydrase II through Zn in the active site.

Synthesis of α-Branched Acyclic Nucleoside Phosphonates as Potential Inhibitors of Bacterial Adenylate Cyclases.

Inhibition of Bordetella pertussis adenylate cyclase toxin (ACT) and Bacillus anthracis edema factor (EF), key virulence factors with adenylate cyclase activity, represents a potential method for treating or preventing toxemia related to whooping cough and anthrax, respectively. Novel α-branched acyclic nucleoside phosphonates (ANPs) having a hemiaminal ether moiety were synthesized as potential inhibitors of bacterial adenylate cyclases. ANPs prepared as bisamidates were not cytotoxic, but did not exhibit any profound activity (IC >10 μm) toward ACT in J774A.

Probing the communication of deoxythymidine triphosphate in HIV-1 reverse transcriptase by communication maps and interaction energy studies.

We calculate communication maps for HIV-1 Reverse Transcriptase (RT) to elucidate energy transfer pathways between deoxythymidine triphosphate (dTTP) and other parts of the protein. This approach locates energy transport channels from the dTTP to remote regions of the protein via residues and water molecules. We examine the water dynamics near the catalytic site of HIV-1 RT by molecular dynamics (MD) simulations.

Computational study to understand the energy transfer pathways within amicyanin.

Vibrational energy diffusivities between the residues present in Amicyanin copper protein are calculated and presented in form of communication map. From those results energy flow pathways from the copper metal ion to the inter protein residue Glu31 are identified. Our finding suggests many different pathways are possible and copper metal ion in oxidized and reduced state switches the pathways.

An observational study on the effects of aviation turbine fuel and lubricants on the skin of Indian Air Force ground crew in flying stations.

Background: Ground crew of the Air Force routinely handle aviation turbine fuel (ATF) and lubricants and a need was felt to study the adverse effects of these substances on their skin so that remedial measures could be taken to prevent these adverse effects.

Methods: A multi-centric, cross-sectional, observational study was performed at three Air Force flying stations. 109 ground crew members of the Indian Air Force (IAF) who were in direct contact with ATF and lubricants were screened for dermatological manifestations on exposed areas.

Application of Hong's technique for removal of stuck hemodialysis tunneled catheter to pacemaker leads.

The term "stuck catheter" refers to situations where a central venous catheter cannot be removed from the central veins or right atrium using standard technique, usually due to development of a fibrin sheath leading to adherence to SVC or right atrial wall. Endoluminal dilatation is an interventional radiology technique that has been previously reported in the removal of stuck hemodialysis catheters, and to the best of our knowledge, this case describes the first application of the technique to remove a hemodialysis catheter that was adherent to SVC wall and transvenous pacemaker leads.

Representative Amino Acid Side-Chain Interactions in Protein-DNA Complexes: A Comparison of Highly Accurate Correlated Ab Initio Quantum Mechanical Calculations and Efficient Approaches for Applications to Large Systems.

Representative pairs of amino acid side chains and nucleic acid bases extracted from available high-quality structures of protein-DNA complexes were analyzed using a range of computational methods. CCSD(T)/CBS interaction energies were calculated for the chosen 272 pairs. These reference interaction energies were used to test the MP2.

A comparison of ab initio quantum-mechanical and experimental D0 binding energies of eleven H-bonded and eleven dispersion-bound complexes.

Dissociation energies (D0) of 11 H-bonded and 11 dispersion-bound complexes were calculated as the sum of interaction energies and the change of zero-point vibrational energies (ΔZPVE). The structures of H-bonded complexes were optimized at the RI-MP2/cc-pVTZ level, at which deformation and harmonic ΔZPVE energies were also calculated. The structures of dispersion-bound complexes were optimized at the DFT-D3 level, and harmonic ΔZPVE energies were determined at the same level as well.

The MNI data-sharing and processing ecosystem.

Neuroimaging has been facing a data deluge characterized by the exponential growth of both raw and processed data. As a result, mining the massive quantities of digital data collected in these studies offers unprecedented opportunities and has become paramount for today's research. As the neuroimaging community enters the world of "Big Data", there has been a concerted push for enhanced sharing initiatives, whether within a multisite study, across studies, or federated and shared publicly.

Inclusion of extremes of prematurity in ventricular index centile charts.

Objective: To assess the relationship between ventricular index (VI) measurements and postmenstrual age in preterm infants and to generate centile charts and normal ranges for frontal horn ratio (FHR) for a large contemporary cohort of preterm infants.

Study Design: A retrospective cohort study of 253 infants with birth gestation less than 32 weeks admitted between January 2009 and December 2011 to a tertiary NICU in Ireland.

Results: A total of 816 cranial ultrasounds were reviewed.

Communication maps computed for homodimeric hemoglobin: computational study of water-mediated energy transport in proteins.

Frequency-resolved communication maps provide a coarse-grained picture of energy transport in nanoscale systems. We calculate communication maps for homodimeric hemoglobin from Scapharca inaequivalvis and sample them to elucidate energy transfer pathways between the binding sites and other parts of the protein with focus on the role of the cluster of water molecules at the interface between the globules. We complement analysis of communication maps with molecular simulations of energy flow.

Dynamics of water clusters confined in proteins: a molecular dynamics simulation study of interfacial waters in a dimeric hemoglobin.

Water confined in proteins exhibits dynamics distinct from the dynamics of water in the bulk or near the surface of a biomolecule. We examine the water dynamics at the interface of the two globules of the homodimeric hemoglobin from Scapharca inaequivalvis (HbI) by molecular dynamics (MD) simulations, with focus on water-protein hydrogen bond lifetimes and rotational anisotropy of the interfacial waters. We find that relaxation of the waters at the interface of both deoxy- and oxy-HbI, which contain a cluster of 17 and 11 interfacial waters, respectively, is well described by stretched exponentials with exponents from 0.

Rattling in the cage: ions as probes of sub-picosecond water network dynamics.

We present terahertz (THz) measurements of salt solutions that shed new light on the controversy over whether salts act as kosmotropes (structure makers) or chaotropes (structure breakers), which enhance or reduce the solvent order, respectively. We have carried out precise measurements of the concentration-dependent THz absorption coefficient of 15 solvated alkali halide salts around 85 cm(-1) (2.5 THz).