the interaction of dppa which is an important component in cellular membrane with molecules of water asmedia, cause some changes in geometry of dppa .in this study we focused our attention on comparing thismolecule with related hydrated complexes employing different basis sets at hartree-fock levels of theory. thetheoretical nmr shielding tensor of some imported atoms were also reported.

the concept of resonance assisted hydrogen bond (rahb), which usually occurs in b diketons, has a remarkable role in chemistry. these molecules, which contain heteroatom particularly o and n, are species with biological interest in protein folding and dna pairing. therefore, the amplification of hydrogen bonds strength by substituents may be important in life sciences. in the current research, ...

the one-dimensional model of lippincott and schroeder for hydrogen bond has been re-examined and it has been shown that o-h bond distance depends on repulsive van der waals and attractive electrostatic potentials.it has been shown that constant b in the van der waals repulsion potential is not transferable to all hydrogen bonds. the possibility of obtaining the semi-empircal parameters in the l...

The concept of Resonance Assisted Hydrogen Bond (RAHB), which usually occurs in b diketons, has a remarkable role in chemistry. These molecules, which contain heteroatom particularly O and N, are species with biological interest in protein folding and DNA pairing. Therefore, the amplification of hydrogen bonds strength by substituents may be important in life scie...

The one-dimensional model of Lippincott and Schroeder for hydrogen bond has Been re-examined and it has been shown that O-H bond distance depends on repulsive van der Waals and attractive electrostatic potentials.it has been shown that constant b in the van der Waals repulsion potential is not transferable to all hydrogen bonds. The possibility of obtaining the semi-empircal parameters i...

a theoretical density functional theory (dft) study was performed on a series of the neutral n-phenylthiourea substituents (p-oc2h5, p-ch3, m-ch3, h, p-cl, p-br, m-cl, and p-no2) as the sensor of acetate and fluoride anions. the hydrogen bond character was analyzed as a scale of the sensing activity. it was confirmed that hydrogen bond between the p-no2 derivatives of n-phenylthiourea and fluor...

the potential function of lippincott and schroeder for linear hydrogen bond has been re-examined and extended to nonlinear hydrogen bond. the parameters originally introduced to the potential function by lippincott and schroeder have been determined from the structural parameters such as 0.. .odistance 0-h bond distance, h.. .o distance and hoo angle. thevalidity of harmonic oscillator approxim...

The potential function of Lippincott and Schroeder for linear hydrogen bond has been re-examined and extended to nonlinear hydrogen bond. The parameters originally introduced to the potential function by Lippincott and Schroeder have been determined from the structural parameters such as 0.. .Odistance 0-H bond distance, H.. .O distance and HOO angle. Thevalidity of harmonic oscillator appr...

human serum albumin (hsa) is the most abundant protein constituent of blood plasma. this protein consists of a single polypeptide chain of 585 amino acid residues, which has many important physiological functions. hsa can bind and carry many drugs, including anticoagulants, tranquilizers, and general anesthetics. some technique such as: fluorescence spectroscopy, three-dimensional fluorescence ...