human serum albumin (hsa) is the most abundant protein in the blood plasma. drug binding to hsa is crucial to study the absorption, distribution, metabolism, efficiency and bioavailability of drug molecules. in this study, isothermal titration calorimetry and molecular dynamics simulation of hsa and its complex with indometacin (im) were performed to investigate thermodynamics parameters and th...

The topographical features of fractured tensile, flexural, K1C, and impact specimens of monolithic epoxy have been studied and correlated with mechanical properties and surface features of samples before fracture. The topographical features studied include waviness (Wa), roughness average (Ra), root mean square value (Rq), and maximum roughness height (Rmax or Rz). As surface notches generate t...

Rocky Mountain spotted fever (RMSF) is a tick-borne disease caused by R. rickettsii in North and South America. Domestic dogs are susceptible to infection and canine RMSF can be fatal without appropriate treatment. Although clinical signs of R. rickettsii infection in dogs have been described, published reports usually include descriptions of either advanced clinical cases or experimental infec...

This paper is designed to examine the binding behavior of Coumarin with bovine -casein (βCN) through fluorescence spectroscopy and molecular modeling techniques. The data analysis on fluorescence titration experiments at various temperatures represents the enthalpy driven nature for the formation of Coumarin–βCN complex and the prevailed role of hydrogen bonds and van der Waals interactions in...

Thermomechanical properties of monolayer graphene with thermal fluctuation are studied by both statistical mechanics analysis and molecular dynamics (MD) simulations. While the statistical mechanics analysis in the present study is limited by a harmonic approximation, significant anharmonic effects are revealed by MD simulations. The amplitude of out-ofplane thermal fluctuation is calculated fo...

Articles you may be interested in Pressure derivatives in the classical molecular-dynamics ensemble Equation of state of a seven-dimensional hard-sphere fluid. Percus–Yevick theory and molecular-dynamics simulations J. Thermal fluctuations in a lamellar phase of a binary amphiphile–solvent mixture: A molecular-dynamics study Electronic excitation transfer in Lennard-Jones fluid: Comparison betw...

Thermodynamic properties of sickled and normal hemoglobin protein are considered within the framework classical molecular dynamics. Here we have studied specific heat capacity RMSD (Root Mean Square Deviation) both types protein. Our investigation reveals that for oxygenated is higher than those de-oxygenated sickle It also observed values decrease with a rise in temperature.
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