A new thermodynamic database for normal and modified nucleic acids has been developed. This Thermodynamic Database for Nucleic Acids (NTDB) includes sequence, structure and thermodynamic information as well as experimental methods and conditions. In this release, there are 1851 sequences containing both normal and modified nucleic acids. A user-friendly web-based interface has been developed to...

an analytical equation of state is applied to calculate the thermodynamic properties for argon. theequation of state is that of song and mason. it is based on a statistical-mechanical perturbation theory ofhard convex bodies and can be written as fifth-order polynomial in the density. there exist three temperaturedependentparameters: the second virial coefficient, an effective molecular volume,...

“Umbrella samplmg” has been incorporated in the thermodynamic integration method to obtain a potential of mean force by slow growth molecular-dynamics simulations. The method was tested for liquid argon, for which good agreement was obtained with a standard potential of mean force, as derived from the radial pair-correlation function. For a sodium chloride ion-pair in aqueous solution the calcu...

The aim of thermodynamic integration is to compute the difference in a thermodynamic property (usually the free energy) of the system between some reference state and the state of interest. To measure the free energy change from initial to final state, thermodynamic parameters characterizing the system are changed infinitely slowly so that at each stage along the path the system is in equilibri...

One of the methods to enhance bio-accessibility of drugs like Acridone and its oxime is toform inclusion complexes with β-cyclodextrin. The formation of such complexes has beenconfirmed by changes in spectral characteristics and melting point data. The aqueous phasesolubility studies reveal 1:1 stoichiometry between the compound and, β-cyclodextrin. The studyof thermodynamic parameters like ΔG,...

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...

in this study, the performance of an irreversible regenerative brayton cycle is sought through power maximizations using finite-time thermodynamic concept in finite-size components. optimizations are performed using a genetic algorithm. in order to take into account the finite-time and finite-size concepts in the current problem, a dimensionless mass-flow rate parameter is used to deploy time v...

separation and capture of carbon dioxide from the flue gas of power plants in order to reduceenvironmental damages has always been of interest to researchers. in this study, aqueous solution ofmethylamine was used as an absorbent for co2 capture. in order to study this reaction, densityfunctional theory (dft) was employed at the level of b3lyp/6-311++g(d,p) by using theconductor-like polarizabl...

mehg and total mercury concentrations were determined in the muscle tissues of four fish species (cyprinus carpio, rutilus frisii, carassius auratus and esox lucius) from anzali wetland (guilan, iran). fish with the highest amount of mehg was selected to determine the thermodynamic parameters of mehg extraction. the extractions process was performed in the range of temperatures 331.15 to 367.15...