The treatment of hydration effects in protein dynamics simulations varies in model complexity and spans the range from the computationally intensive microscopic evaluation to simple dielectric screening of charge-charge interactions. This paper compares different solvent models applied to the problem of estimating the free-energy difference between two loop conformations in acetylcholinesterase...

There is a great demand for development of catalyst systems that are not only efficient and highly enantioselective but are also environmentally benign. Herein we report investigations into the catalytic asymmetric addition of alkyl and functionalized alkyl groups to ketones under highly concentrated and solvent-free conditions. In comparison with standard reaction conditions employing toluene ...

This article describe the applicability of 1,4-disulfopiperazine-1,4-diium chloride ([Piper-(SO3H)2].2Cl) as a green, versatile and Brönsted acidic ionic catalyst in the promotion of the synthesis of phthalazine derivatives via one-pot three component reaction between aromatic aldehydes, 1,3-diketone derivatives and phthalhydrazide under solvent-free reaction cond...

A convenient and highly efficient procedure for the synthesis of 3,4-dihydropyrimidin-2-(1H)-one/thione derivatives via one-pot three-component Biginelli condensation of arylaldehydes,urea/thiourea and ethyl/methyl acetoacetate in the presence of Zn(SO4)2.7H2Oas anefficient, readily and inexpensive catalyst under solvent-free conditions have been studied. Thisprotocol ha...

An eco-safe and facile multi-component domino reaction has been described for the synthesis of 1H-pyrazolo [1, 2-b] phthalazine-5, 10-dione derivatives. The products were obtained by a four-component condensation reaction between phthalimide, hydrazine monohydrate, aromatic aldehyde derivatives and malononitrile in the presence of a catalytic amount of copper (II) oxide (CuO) ...