Ionic Covalent Organic Framework as a Dual Functional Sensor for Temperature and Humidity.

Visual sensing of humidity and temperature by solids plays an important role in the everyday life and in industrial processes. Due to their hydrophobic nature, most covalent organic framework (COF) sensors often exhibit poor optical response when exposed to moisture. To overcome this challenge, the optical response is set out to improve, to moisture by incorporating H-bonding ionic functionalities into the COF network.

New Threat at Doorstep: What an Intensivist should Know.

Das AK, Sharma A, Kumar S, Goyal S, Kothari N. New Threat at Doorstep: What an Intensivist should Know. Indian J Crit Care Med 2022;26(10):1076-1077.

Comparative Evaluation of C-MAC Videolaryngoscope with Macintosh Direct Laryngoscope in Patients with Normal Airway Predictors.

Background: Video laryngoscopes (VL) assist in securing the airway faster and more accurately in difficult airways. However, data regarding its usefulness in patients with normal airways are sparse.

Aim: We designed this study to compare the ease and success of endotracheal intubation between C-MAC and Macintosh direct laryngoscope (DL) in adult patients with no anticipated airway difficulty.

Development of a Many-Body Force Field for Aqueous Alkali Metal and Halogen Ions: An Energy Decomposition Analysis Guided Approach.

Aqueous solutions of alkyl/alkaline metal and halide ions play a crucial functional role in biological systems such as proteins, membranes, and nucleic acids and for interfacial chemistry in geomedia and in the atmosphere. We present the MB-UCB many-body force field for monovalent and divalent ions that includes polarization, charge penetration to describe the short-range permanent electrostatics accurately, as well as a model for charge transfer to better describe the quantum mechanical potential energy surface and its components obtained from the absolutely localized molecular orbital energy decomposition analysis (ALMO-EDA). We find that the MB-UCB force field is in very good agreement with a validation suite of ion-ion and ion-water cluster data, exhibiting overall better cancellation of errors among energy components, unlike the case for other many-body potentials that do not utilize an EDA scheme.

Social Stigma of COVID-19 Experienced by Frontline Healthcare Workers of Department of Anaesthesia and Critical Care of a Tertiary Healthcare Institution in Delhi.

Background: Social stigma is associated with Coronavirus Disease-2019 (COVID-19) particularly against people who have contracted the disease or have come in contact with it. There is paucity of studies regarding the prevalence of social stigma against healthcare workers (HCWs) in COVID-19 hospitals in India. The objective of this study was to measure social stigma faced by frontline HCWs of Department of Anaesthesia and Critical Care in a COVID-19 hospital and to assess the relationship between sociodemographic characteristics and social stigma.

A Reactive Force Field with Coarse-Grained Electrons for Liquid Water.

Nonreactive force fields are defined by perturbations of electron density that are relatively small, whereas chemical reactivity involves wholesale electronic rearrangements that make and break bonds. Thus, reactive force fields are incredibly difficult to develop compared to nonreactive force fields, yet at the same time, they fill a critical need when molecular dynamics methods are not affordable. We introduce a new reactive force field model for water that combines modified nonbonded terms of the ReaxFF model and its embedding in the electrostatic interactions described by our recently introduced coarse-grained electron model (C-GeM).

Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes, and Reactions.

The implementation, validation, and application of the multi-state VALBOND method for transition-metal-containing and hypervalent molecules are presented. This approach is particularly suited for molecules with unusual shapes and systems that need to be described by a superposition of resonance structures, each of which satisfies the octet rule. The implementation is based on the original VALBOND force field and allows us to smoothly switch between resonance structures, each of which can be characterized by its own force field, including varying charge distributions and coupling terms between the states.

Kinetic Analysis and Structural Interpretation of Competitive Ligand Binding for NO Dioxygenation in Truncated Hemoglobin N.

The conversion of nitric oxide (NO) into nitrate (NO ) by dioxygenation protects cells from lethal NO. Starting from NO-bound heme, the first step in converting NO into benign NO is the ligand exchange reaction FeNO+O →FeO +NO, which is still poorly understood at a molecular level. For wild-type (WT) truncated hemoglobin N (trHbN) and its Y33A mutant, the calculated barriers for the exchange reaction differ by 1.

Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations.

We apply two recently developed computational methods, DFTB3 and VALBOND, to study copper oxidation/reduction processes in solution and protein. The properties of interest include the coordination structure of copper in different oxidation states in water or in a protein (plastocyanin) active site, the reduction potential of the copper ion in different environments, and the environmental response to copper oxidation. The DFTB3/MM and VALBOND simulation results are compared to DFT/MM simulations and experimental results whenever possible.