We sought to design a free energy calculation scheme with the hope of saving cost for generating dynamical information that is inherent in trajectories. We demonstrated that snapshots in a converged trajectory set are associated with implicit conformers that have invariant statistical weight distribution (ISWD). Since infinite number of sets of implicit conformers with ISWD may be created throu...

Post-translational modification (PTM) of RNA binding proteins (RBPs) play a very important role in determining their binding to cognate RNAs and therefore regulate the downstream effects. Lysine can undergo various PTMs and thereby contribute to the regulation of different cellular processes. It can be reversibly acetylated and methylated using a pool of respective enzymes, to act as a switch f...

the thermodynamic functions such as enthalpy (h), gibbs free energy (g) and entropy (s) ofpyrazole was theoretically studied at 5 different temperatures 25, 30, 35, 40 and 45°c by usinggussian o3, software. first, the structural optimization of isolated pyrazole was done in the gas phaseby appling the density functional theory (b3lyp) level with 3-21g, 6-31g and 6-31+g(d) basissets. moreover, v...

γ-Aminobutyric acid (GABA), and its positional isomers DL-α-aminobutyric acid (AABA) and DL-β-aminobutyric acid (BABA) have been analysed, in the solid state, using thermally stimulated current (TSC) spectroscopy. Secondary relaxations in these molecules have been detected for the first time. GABA displays two secondary relaxations at 77 ± 2 °C and 114 ± 2 °C, whilst AABA and BABA each display ...

A series of thiourea and guanidinium derivatives have been prepared and their ability to bind a carboxylate group has been investigated. Guanidinium 33, featuring two additional amides and a pyridine moiety, proved to be the most potent carboxylate binding site and was able to bind acetate in aqueous solvent systems (K(ass) = 480 M(-1) in 30% H(2)O-DMSO). The pyridine moiety is critical to obta...

using gaussian 03, software the thermodynamic functions such as gibbs free energy, g, enthalpy, h, and entropy, s, of alanine and valine amino acids were theoretically studied at different solvents. first, the density functional theory (b3lyp) level with 3-21g, 6-31g and 6-31+g basis sets were employed to optimization of isolated alanine and valine amino acids in the gas phase. moreover, vib...

Thermodynamic adsorption properties (differential enthalpy and entropy, spreading pressure and net integral enthalpy and entropy) of cassava flour were determined at 25, 30 and 35°C to provide information about the water and energy requirements for the sorption process. The Guggenheim–Anderson–de Boer (GAB), Peleg and Halsey models were found to adequately describe the sorption characteristics,...