Molecular recognition by intrinsically disordered proteins (IDPs) plays a central role in many critical cellular processes. Toward achieving detailed mechanistic understanding of IDP-target interactions, here we employ the "Hamiltonian mapping" methodology, which is rooted in the weighted histogram analysis method (WHAM), for the fast and efficient calibration of structure-based models in studi...

polycyclic aromatic hydrocarbons (such as, anthracene, benzo[a]pyrene and so on) are non-polar, hydrophobic compounds, which are not ionized. they are only slightly soluble in water. they are very dangerous compounds in the environment. the single-walled carbon nanotube (swnt) is used for removal and conversion of anthracene to low-risk products. in this study, electron transfer between anthrac...

adsorption and desorption behavior of gd(iii) ionon macroporous weak acid resin (mwar) had been investigated.the influence of operational conditions such as contact time, initial concentration of gd(iii) ion, initial ph of solution and temperature on the adsorption of gd(iii) ion had been examined. experimental data were exploited for kinetic and thermodynamic evaluations related to the adsorpt...

To reduce ice adhesion hazards, optimize or develop the anti/de-icing methods, it is necessary to understand change of freezing parameters during process, such as thermodynamic, morphological, and mechanical parameters. The present study investigates characteristics by purpose-built devices describe process quantitatively. Morphological were calculated reverse engineering. results showed that i...

Abstract. Simulated annealing — moving from a tractable distribution to a distribution of interest via a sequence of intermediate distributions — has traditionally been used as an inexact method of handling isolated modes in Markov chain samplers. Here, it is shown how one can use the Markov chain transitions for such an annealing sequence to define an importance sampler. The Markov chain aspec...

We study by molecular simulations the reversible folding unfolding equilibrium as a function of density and temperature of a solvated -helical peptide. We use an extension of the replica exchange molecular dynamics method that allows for density and temperature Monte Carlo exchange moves. We studied 360 thermodynamic states, covering a density range from 0.96 to 1.14 g cm 3 and a temperature ra...

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...

The post-high school transition period is believed to be associated with considerable changes in social networks, yet longitudinal studies documenting these changes are scarce. To address this gap, the current research explored 3 relevant issues. First, changes in participants' relationship characteristics during the transition from high school were examined. Second, the roles of personality tr...