The methods used in chemical engineering are strongly reliant on having a solid grasp of the thermodynamic features complex systems. It is difficult to define behavior ions and molecules systems make reliable predictions about across wide range. Deep learning (DL), which can provide explanations for intricate interactions that beyond scope traditional mathematical functions, would appear be an ...

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 ...

An algebraic model based on Lie-algebraic and discrete symmetry techniques is applied to the analysis of thermodynamic vibrational properties of molecules. The local anharmonic effects are described by a Morse-like potential and the corresponding anharmonic bosons are associated with the SU(2) algebra. A vibrational high-temperature partition function and the related thermodynamic functions are...

Significant progress has been made over the past 25–30 years toward understanding the molecular basis of stability and biological functions of proteins and nucleic acids. Electrostatic calculations hold a prominent place among most advanced and popular computational methods to describe the influence of solution conditions on and the precise role played by individual amino acids or atoms in stab...