Synthesis, structural investigation and computational modelling of water-binding aquafoldamers.

Computational Investigation on Structural Properties of Carbon Nanotube Binding to Nucleotides According to the QM Methods

The interaction between nucleotides and carbon nanotubes (CNTs) is a subjectof many investigations for treating diseases but there are many questions in this field thatremain unanswered. Because of experimental methods involve assumptions andinterpretation besides limitations, there are many problems that the best study for them isusing theoretical study. Consequently, t...

Investigation of the Molecules Obtained from Marijuana: Computational Study of Spectral, Structural and Docking

There are many chemical molecules whose names are Cannabigerol (CBG), cannabidol (CBD), cannabichromene (CBC), tetrahydrocannabivarin (THCV), cannabigerovarinic acid (CBGV) and cannabidiolic acid (CBDA) derived from Marijuana. Theoretical methods were used to compare the chemical and biological activities of the six major molecules. Molecules were compared with their chemical activities using m...

A computational investigation on the structural features of alkanolamine solvents for CO2 capture process from power plant flue gas

Functional Investigation of the Novel BRCA1variant (Glu1661Gly) byComputationalTools andYeastTranscription Activation Assay

Introduction: Mutations in the BRCA1 gene are major risk factors for breast and ovarian cancers. However, the relationship between some BRCA1 mutations and cancer risk remains largely unknown. Cancer risk predictions could be improved by evaluation of the impairment degree in the BRCA1 functions due to a specific mutation. This study aimed to assess the functional effect of a novel variant (Glu...

Population Balance Modelling of Zirconia Nanoparticles in Supercritical Water Hydrothermal Synthesis

Like any other precipitation process, in supercritical water hydrothermal synthesis (SWHS), the need to improve product quality and minimize production cost requires understanding and optimization of Particle Size Distribution (PSD). In this work, using Population Balance Equation (PBE) containing nucleation and growth terms, the reactive precipitation of zirconia nanoparticles prepared by ...