Analytic ab initio-based molecular interaction potential for the BrO·H\u3csub\u3e2\u3c/sub\u3eO complex

Radical halogen oxide species play important roles within atmospheric processes, specifically those responsible for the removal of O3. To facilitate future investigations on this family of compounds, RCCSD(T)/aug-cc-pVQZ-level electronic structure calculations were employed to generate individual-molecule optimized geometries, as well as to determine the global minimum energy structure for the BrO·H2O complex. This information facilitated the generation of several one-dimensional potential energy surface (PES) scans for the BrO·H2O complex. Scans were performed for both the ground state and the first excited state; this inclusion is due to a low-lying first electronic excited-state energy. These rigid-geometry PES scans were used both to generate a novel analytic interaction potential by modifying the existing Thole-type model used for water and to the fitted potential function. This interaction potential features anisotropic atomic polarizabilities facilitating appropriate modeling of the physics regarding the unpaired electron residing within the p-orbitals of the oxygen atom of the bromine oxide radical. The intention of this work is to facilitate future molecular dynamics simulations involving the interaction between the BrO radical and water clusters as a first step in devising possible novel chemistries taking place at the water interface of clouds within the atmosphere

STATE-OF-THE-ART NANOTECHNOLOGY BASED DRUG DELIVERY STRATEGIES TO COMBAT COVID-19

The emerging Coronavirus Disease-19 (COVID-19) pandemic has had a global impact on all important aspects of our society. As it is known, SARS-Cov-2 can withstand up to 72 h in adverse environmental conditions, which can aid its rapid spread. Woefully, an efficacious and approbated vaccine for the SARS-CoV-2 virus remains unavailable, which makes the problem more frightening and presently more complicated bestowing forlorn medical care. Nevertheless, global clinical research is studying several over-the-counter (OTC) drugs approved for other indications to confront coronavirus. Over the past decade, therapeutic nanoparticles have been regarded as a felicitous tool for the efficient and persnickety delivery of therapeutic groups (i.e., drugs, vaccines, siRNAs, and peptides) to the site of infection. They can adequately convey the drug encapsulated nanoparticle to a designated locus without instigating unsought effects. Besides, they acquiesce the use of non-invasive imaging methods to monitor the surface of the infection and the response to treatment. The formulated nanoparticle is apposite for intranasal drug delivery which is a meritorious method to deliver therapeutic moiety for viral diseases affecting the lungs. Applying nanoparticles via intranasal route surmounted several demerits of mucosal administration like circumventing enzymatic degradation of the therapeutic moiety, upgrading and prolonging the action of the drug, etc., and can thus corroborate as an exceptional strategy to encounter respiratory viruses like coronavirus. In this article, we illuminate the promising role of nanoparticles as effective carriers of therapeutic or immunomodulatory agents to help combat COVID-19. The search criteria used were Pubmed, Medscape, Google scholar, etc and the keywords are coronavirus, nanoformulations, nanoparticles, drug delivery, intranasal delivery, etc. The articles range from 2012 to 2020

Analytic ab initio-based molecular interaction potential for the BrO·H\u3csub\u3e2\u3c/sub\u3eO complex

Radical halogen oxide species play important roles within atmospheric processes, specifically those responsible for the removal of O3. To facilitate future investigations on this family of compounds, RCCSD(T)/aug-cc-pVQZ-level electronic structure calculations were employed to generate individual-molecule optimized geometries, as well as to determine the global minimum energy structure for the BrO·H2O complex. This information facilitated the generation of several one-dimensional potential energy surface (PES) scans for the BrO·H2O complex. Scans were performed for both the ground state and the first excited state; this inclusion is due to a low-lying first electronic excited-state energy. These rigid-geometry PES scans were used both to generate a novel analytic interaction potential by modifying the existing Thole-type model used for water and to the fitted potential function. This interaction potential features anisotropic atomic polarizabilities facilitating appropriate modeling of the physics regarding the unpaired electron residing within the p-orbitals of the oxygen atom of the bromine oxide radical. The intention of this work is to facilitate future molecular dynamics simulations involving the interaction between the BrO radical and water clusters as a first step in devising possible novel chemistries taking place at the water interface of clouds within the atmosphere

Medial swivel dislocation of talonavicular joint due to low energy trauma

Medial swivel variant of talonavicular dislocation is rare. Usually, it is caused by high velocity trauma. They are relatively easier to reduce and are associated with fewer complications than pure dorsal dislocations and sub talar dislocations. We report a case of medial swivel dislocation of talonavicular caused by a low energy trauma, its management and one year follow up result

Hand surgery for Multicentric Reticulohistiocytosis: A new avenue of treatment and review of the literature

AbstractINTRODUCTIONMulticentric Reticulohistiocytosis (MRH) is a rare non-Langerhans cell histiocytosis characterised by destructive polyarthritis and violaceous skin papules.PRESENTATION OF CASEIn 2010, a 70-year-old woman with Palindromic Rheumatism was diagnosed with MRH. Within a few months, she developed ankylosis of the small joints of both hands which resulted in severe fixed flexion deformities of the fingers and thumbs. The joint disease failed to respond to medical therapies and the palmar skin of her left hand was becoming increasingly macerated. Therefore, she elected to undergo arthrodesis of the metacarpophalangeal joints to allow hand hygiene.DISCUSSIONTo-date, this is the first report of a surgical intervention for this rare condition and represents a novel avenue of potential therapy. Medical therapies for MRH are usually ineffective in preventing the debilitating small joint disease which often develops and there is on-going research into newer agents and alternative surgical techniques.CONCLUSIONOnce medical therapies are exhausted, clinicians should consider the input of Hand Surgeons in managing the inevitable and mutilating joint disease of this rare condition

Precision-controlled ultrafast electron microscope platforms. A case study: Multiple-order coherent phonon dynamics in 1T-TaSe2_2 probed at 50 femtosecond - 10 femtometer scales

We report on the first detailed beam test attesting the fundamental principle behind the development of high-current-efficiency ultrafast electron microscope systems where a radio-frequency cavity is incorporated as a condenser lens in the beam delivery system. To allow the experiment to be carried out with a sufficient resolution to probe the performance at the emittance floor, a new cascade loop RF controller system is developed to reduce the RF noise floor. Temporal resolution at 50 femtoseconds in full-width-at-half-maximum and detection sensitivity better than 1% are demonstrated on exfoliated 1T-TaSe$_2$ layers where the multi-order edge-mode coherent phonon excitation is employed as the standard candle to benchmark the performance. The high temporal resolution and the significant visibility to very low dynamical contrast in diffraction signals give strong support to the working principle of the high-brightness beam delivery via phase-space manipulation in the electron microscope system