Abstract Effective molecular representation learning is of great importance to facilitate property prediction. Recent advances for have shown promise in applying graph neural networks model molecules. Moreover, a few recent studies design self-supervised methods address insufficient labelled molecules; however, these frameworks treat the molecules as topological graphs without fully utilizing g...

the internal structure of a molecule can be presented in terms of intra-molecular (i.e., inter atomic)and inter-molecular energies such as van der waals, bond and bending, torsion, and inversion energy.in this study, changes in molecular energies of individual asphalt components are evaluated as afunction of physical aging factors. the factors for physical aging such as temperature and pressure...

the molecular geometry of complex of adenine with 8 water molecules was calculated with hartree-fock (hf). the standard 6-31g(d) basis set has been employed. the existence of c-h…o hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. we optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...

The internal structure of a molecule can be presented in terms of intra-molecular (i.e., inter atomic)and inter-molecular energies such as van der Waals, bond and bending, torsion, and inversion energy.In this study, changes in molecular energies of individual asphalt components are evaluated as afunction of physical aging factors. The factors for physical aging such as temperature and pressure...

Dimethyl (z)-2-[(2-methyl-5-oxo-1-cyclopentyl)oxy]-2-butenedioate has been synthesized using one-pot three component reaction between N-isocyaniminotriphenylphosphorane (Ph3PNNC), 3-methylcyclopentene-1,2-dione and dimethyl acetylenedicarboxylate. Also, optimized geometry and nuclear magnetic resonance ( NMR ) of the title compound are evaluated using HF and B3LYP methods and 6-311+G(d) basis s...

The molecular geometry of complex of adenine with 8 water molecules was calculated with Hartree-Fock (HF). The standard 6-31G(d) basis set has been employed. The existence of C-H…O Hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. We optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...

The Ni(II) and Zn(II) complexes with phenylpyridylformamidine (PhPyF) ligand, [Ni(PhPyF)Cl2] and [Zn(PhPyF)Cl2], have been prepared and investigated using different chemical techniques such as elemental analysis, molar conductance, FT-IR, UV-vis spectra and magnetic moment. The obtained chemical analysis data showed the formation of 1:1 (metal: ligand) ratio. The square planar and tetrahedral g...

Aquaporins are integral membrane proteins from a larger family of major intrinsic proteins that formpores in the membrane of biological cells. Aquaporins form tetramers in the cell membrane with eachmonomer acting as a water channel.In this research, the AQP4 tetramer was modeled from its PDBstructure file, then, we have performed the intraction of aquaporin4 in different temperatures (298k,300...

Medicinal chemistry depends on many other disciplines ranging from organic chemistry andpharmacology to computational chemistry. Typically medicinal chemists use the moststraightforward ways to prepare compounds. The validation of any design project comes from thebiological testing.Studies of the binding site of vinblastine by a single cross—linking experiment identified it asbeing between resi...