Molecular dynamics study of structural properties of γ-aminobutyric acid (GABA)

The study of the structural conformation of Gamma-aminobutyric acid (GABA) exhibits its biological and chemical activities. The GABA molecule is responsible for neurotransmission from one neuron to another neuron and activates the ion channels to pass the chlorine and sodium ions in nerve cells. Its conformation in the solid-state and gas state are extremely different and it also shows five different conformations in an aqueous solution. The study of its structure in such an environment can reveal its activity in the cellular environment. We have performed the classical molecular dynamics study of this system of GABA in the aqueous medium to deal with its structure. Radial distribution function (RDF) has been used to study the structural properties of the system. BIBECHANA 18 (1) (2021) 67-7

Molecular dynamics study of structural properties of γ-aminobutyric acid (GABA)

The study of the structural conformation of Gamma-aminobutyric acid (GABA) exhibits its biological and chemical activities. The GABA molecule is responsible for neurotransmission from one neuron to another neuron and activates the ion channels to pass the chlorine and sodium ions in nerve cells. Its conformation in the solid-state and gas state are extremely different and it also shows five different conformations in an aqueous solution. The study of its structure in such an environment can reveal its activity in the cellular environment. We have performed the classical molecular dynamics study of this system of GABA in the aqueous medium to deal with its structure. Radial distribution function (RDF) has been used to study the structural properties of the system. BIBECHANA 18 (1) (2021) 67-7

Solvation free energy of light alkanes in polar and amphiphilic environments

Computer simulations of molecular models are powerful technique that have improved the under- standing of many biochemical phenomena. The method is frequently applied to study the motions of biological macromolecules such as protein and nucleic acids, which can be useful for interpreting the results of certain biophysical experiments. In this work, we have estimated the solvation free energy for light alkane (methane, ethane, propane and n-butane) dissolved in water and methanol respectively over a broad range of temperatures, from 275 K to 375 K, using molecular dynamics simulations. The alkane (methane, ethane, propane and n-butane), and methanol molecules are described by the OPLS-AA (Optimized Potentials for Liquid Simulations-All Atom) potential, while water is modeled by TIP3P (Transferable Intermolecular Potential with 3-Points) model. We have used the free energy perturbation method (Bennett Acceptance Ratio (BAR) method) for the calculation of free energy of solvation. The estimated values of solvation free energy of alkane in the corresponding solvents agree well with the available experimental data.BIBECHANA 16 (2019) 91-104</p

Incidence of symptomatic and asymptomatic Leishmania donovani infections in high-endemic foci in India and Nepal: a prospective study.

Incidence of Leishmania donovani infection and Visceral Leishmaniasis (VL) was assessed in a prospective study in Indian and Nepalese high-endemic villages. DAT-seroconversion was used as marker of incident infection in 3 yearly surveys. The study population was followed up to month 30 to identify incident clinical cases. In a cohort of 9034 DAT-negative individuals with neither active signs nor history of VL at baseline, 42 VL cases and 375 asymptomatic seroconversions were recorded in the first year, giving an infection:disease ratio of 8.9 to 1. In the 18 months' follow-up, 7 extra cases of VL were observed in the seroconverters group (N=375), against 14 VL cases among the individuals who had not seroconverted in the first year (N=8570) (RR=11.5(4.5<RR<28.3)). Incident asymptomatic L. donovani infection in VL high-endemic foci in India and Nepal is nine times more frequent than incident VL disease. About 1 in 50 of these new but latent infections led to VL within the next 18 months