Common morbidities and felt needs of salt pan workers in a coastal area of Tamil Nadu, India

Background: The occupational hazards faced by salt pan workers during their occupation are myriad, a fact compounded by the lack of basic amenities at their workplace and lack of awareness regarding usage of personal protection equipment.Methods: This cross-sectional study was carried out among fifty-six salt pan workers in Marakkanam, Tamil Nadu to assess their common health problems and a qualitative component was added to assess their felt needs in work place and daily living. Data was collected using pre-designed data collection sheet for assessing the common morbidities. For the qualitative aspect of the study, in-depth interviews were conducted among twenty workers based on convenient sampling, using open ended questions. Data was collected after obtaining informed consent and steps were taken to ensure confidentiality at all stages.Results: The most common health problem of the workers in present study area included dental caries (41.7%), skin conditions (38.1%) musculoskeletal problems (36.7%) and anemia (35.1%) being other significant health problems. The qualitative aspect of the study revealed that the felt needs were improvement of their working conditions and more social support from the Government and the employers. There was very little awareness among the workers regarding use of PPE and none of them used any form of PPE.Conclusions: Salt pan workers had dental problems, dermatological problems and musculoskeletal problems as most common morbidities among them. Harsh working conditions, financial insecurity etc. are some of their work-related problems. Provision of housing facility and financial assistance during off- season by the government, basic amenities at the work place, paid leave in case of injuries, and insurance schemes for them by employer are their main felt needs. They also had no awareness regarding usage of personal protective equipment at the work place

Point prevalence surveys of antimicrobial use among eight neonatal intensive care units in India: 2016

BACKGROUND: Information about antimicrobial use is scarce and poorly understood among neonatal intensive care units (NICUs) in India. In this study, we describe antimicrobial use in eight NICUs using four point prevalence surveys (PPSs). METHODS: As part of the Global Antimicrobial Resistance, Prescribing, and Efficacy in Neonates and Children (GARPEC) study, one-day, cross-sectional, hospital-based PPSs were conducted four times between 1 February 2016 and 28 February 2017 in eight NICUs. Using a standardized web-based electronic data entry form, detailed data were collected for babies on antimicrobials. RESULTS: A total of 403 babies were admitted to NICUs across all survey days, and 208 (51.6%) were prescribed one or more antimicrobials. Among 208 babies, 155 (74.5%) were prescribed antimicrobials for treatment of an active infection. Among 155 babies with an active infection, treatment was empiric in 109 (70.3%). Sepsis (108, 49.1%) was the most common reason for prescribing antimicrobials. Amikacin (17%) followed by meropenem (12%) were the two most commonly prescribed antimicrobials. For community-acquired sepsis, piperacillin-tazobactam (17.5%) was the most commonly prescribed drug. A combination of ampicillin and gentamicin was prescribed in only two babies (5%). CONCLUSIONS: The recommended first-line antimicrobial agents, ampicillin and gentamicin, were rarely prescribed in Indian NICUs for community acquired neonatal sepsis

Estimating successive pK(a) values of polyprotic acids from ab initio molecular dynamics using metadynamics: the dissociation of phthalic acid and its isomers

Estimation of the dissociation constant, or pK(a), of weak acids continues to be a central goal in theoretical chemistry. Here we show that ab initio Car-Parrinello molecular dynamics simulations in conjunction with metadynamics calculations of the free energy profile of the dissociation reaction can provide reasonable estimates of the successive pK(a) values of polyprotic acids. We use the distance-dependent coordination number of the protons bound to the hydroxyl oxygen of the carboxylic group as the collective variable to explore the free energy profile of the dissociation process. Water molecules, sufficient to complete three hydration shells surrounding the acid molecule, were included explicitly in the computation procedure. Two distinct minima corresponding to the dissociated and un-dissociated states of the acid are observed and the difference in their free energy values provides the estimate for pK(a), the acid dissociation constant. We show that the method predicts the pK(a) value of benzoic acid in good agreement with experiment and then show using phthalic acid (benzene dicarboxylic acid) as a test system that both the first and second pK(a) values as well, as the subtle difference in their values for different isomers can be predicted in reasonable agreement with experimental data

Communication: Benzene dimer-The free energy landscape

Establishing the relative orientation of the two benzene molecules in the dimer has remained an enigmatic challenge. Consensus has narrowed the choice of structures to either a T-shape, that may be tilted, or a parallel displaced arrangement, but the relatively small energy differences makes identifying the global minimum difficult. Here we report an ab initio Car-Parrinello Molecular Dynamics based metadynamics computation of the free-energy landscape of the benzene dimer. Our calculations show that although competing structures may be isoenergetic, free energy always favors a tilted T-shape geometry at all temperatures where the bound benzene dimer exist. (C) 2013 AIP Publishing LLC

Ab Initio Molecular Dynamics Simulations of Amino Acids in Aqueous Solutions: Estimating p<i>K</i>_a Values from Metadynamics Sampling

Changes in the protonation and deprotonation of amino acid residues in proteins play a key role in many biological processes and pathways. Here, we report calculations of the free-energy profile for the protonation–deprotonation reaction of the 20 canonical α amino acids in aqueous solutions using ab initio Car–Parrinello molecular dynamics simulations coupled with metadynamics sampling. We show here that the calculated change in free energy of the dissociation reaction provides estimates of the multiple p<i>K</i>_a values of the amino acids that are in good agreement with experiment. We use the bond-length-dependent number of the protons coordinated to the hydroxyl oxygen of the carboxylic and the amine groups as the collective variables to explore the free-energy profiles of the Bronsted acid–base chemistry of amino acids in aqueous solutions. We ensure that the amino acid undergoing dissociation is solvated by at least three hydrations shells with all water molecules included in the simulations. The method works equally well for amino acids with neutral, acidic and basic side chains and provides estimates of the multiple p<i>K</i>_a values with a mean relative error, with respect to experimental results, of 0.2 p<i>K</i>_a units

Ab Initio Molecular Dynamics Simulations of Amino Acids in Aqueous Solutions: Estimating p<i>K</i>_a Values from Metadynamics Sampling

Changes in the protonation and deprotonation of amino acid residues in proteins play a key role in many biological processes and pathways. Here, we report calculations of the free-energy profile for the protonation–deprotonation reaction of the 20 canonical α amino acids in aqueous solutions using ab initio Car–Parrinello molecular dynamics simulations coupled with metadynamics sampling. We show here that the calculated change in free energy of the dissociation reaction provides estimates of the multiple p<i>K</i>_a values of the amino acids that are in good agreement with experiment. We use the bond-length-dependent number of the protons coordinated to the hydroxyl oxygen of the carboxylic and the amine groups as the collective variables to explore the free-energy profiles of the Bronsted acid–base chemistry of amino acids in aqueous solutions. We ensure that the amino acid undergoing dissociation is solvated by at least three hydrations shells with all water molecules included in the simulations. The method works equally well for amino acids with neutral, acidic and basic side chains and provides estimates of the multiple p<i>K</i>_a values with a mean relative error, with respect to experimental results, of 0.2 p<i>K</i>_a units

Ab Initio Molecular Dynamics Simulations of Amino Acids in Aqueous Solutions: Estimating p<i>K</i>_a Values from Metadynamics Sampling

Changes in the protonation and deprotonation of amino acid residues in proteins play a key role in many biological processes and pathways. Here, we report calculations of the free-energy profile for the protonation–deprotonation reaction of the 20 canonical α amino acids in aqueous solutions using ab initio Car–Parrinello molecular dynamics simulations coupled with metadynamics sampling. We show here that the calculated change in free energy of the dissociation reaction provides estimates of the multiple p<i>K</i>_a values of the amino acids that are in good agreement with experiment. We use the bond-length-dependent number of the protons coordinated to the hydroxyl oxygen of the carboxylic and the amine groups as the collective variables to explore the free-energy profiles of the Bronsted acid–base chemistry of amino acids in aqueous solutions. We ensure that the amino acid undergoing dissociation is solvated by at least three hydrations shells with all water molecules included in the simulations. The method works equally well for amino acids with neutral, acidic and basic side chains and provides estimates of the multiple p<i>K</i>_a values with a mean relative error, with respect to experimental results, of 0.2 p<i>K</i>_a units