Dynamics and thermodynamics of hyperthermophilic proteins by hydrogen exchange.

Biosorption of cobalt (II) by Inta ct and Chemically Modified Brown Algae: Optimization Using Resp onse Surface Methodology and Equilibrium, Dynamics and Thermodynamics Studies

Isothermal Titration Calorimetry and Molecular Dynamics Simulation Studies on the Binding of Indometacin with Human Serum Albumin

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...

Physical bases of thermal stability of proteins: A comparative study on homologous pairs from mesophilic and thermophilic organisms

We used classical molecular dynamics simulation method to investigate physical factors responsible for the increased thermal stability of proteins from thermophilic and hyperthermophilic organisms. Subject of investigation were two pairs of homologous proteins from the functional classes of: 1) cold shock proteins from Escherichia coli (mesophilic) and Bacillus caldolyticus (thermophilic) and 2...

Probing protein ensemble rigidity and hydrogen-deuterium exchange.

Protein rigidity and flexibility can be analyzed accurately and efficiently using the program floppy inclusion and rigid substructure topography (FIRST). Previous studies using FIRST were designed to analyze the rigidity and flexibility of proteins using a single static (snapshot) structure. It is however well known that proteins can undergo spontaneous sub-molecular unfolding and refolding, or...

Spectroscopic, Docking and Molecular Dynamics Simulation Studies on the Interaction of Etofylline and Human Serum Albumin

The purpose of this study is to investigate the interaction of Etofylline as an established drug for asthma remedy, with the major transport protein in human blood circulation, the human serum albumin (HSA). In this respect, the fluorescence and circular dichroism (CD) spectroscopy techniques, along with the molecular docking and molecular dynamics simulation methods were employed. Analysis of ...