Among several biological targets to treat AIDS, HIV integrase is a promising enzyme that can be employed to develop new anti-HIV agents. The aim of this work is to propose a mechanistic interpretation of HIV-1 integrase inhibition and to rationalize the molecular features related to the binding affinity of studied ligands. A set of 79 HIV-1 integrase inhibitors and its relationship with biologi...

An extensive database of spectroscopic properties of molecules from ab initio calculations is used to design molecular complexes for use in tandem solar cells that convert two photons into a single electron-hole pair, thereby increasing the output voltage while covering a wider spectral range. Three different architectures are considered: the first two involve a complex consisting of two dye mo...

The lack of detailed experimental controls has been one of the major obstacles hindering progress in molecular electronics. While large fluctuations have been occurring in the experimental data, specific details, related mechanisms, and data analysis techniques are in high demand to promote our physical understanding at the single-molecule level. A series of modulations we recently developed, b...

Solution growth approach was used to create N,N՛-Diphenylguanidinium Nicotinate Monohydrate (DPGNH) single crystals with a fine habitat. X-ray diffraction examination of crystal revealed the structural characteristics. Density Functional Theory (DFT) investigations were carried out divulge structural, spectral, Frontier Molecular Orbitals (FMO’s) and Non-Linear Optical (NLO) properties at molec...

We introduce property-independent kernels for machine learning models of arbitrarily many molecular properties. The kernels encode molecular structures for training sets of varying size, as well as similarity measures sufficiently diffuse in chemical space to sample over all training molecules. When provided with the corresponding molecular reference properties, they enable the instantaneous ge...

The synthesis of four symmetrical compounds containing urea/thiourea and anthracene/nitrobenzene groups was optimized. N,N'-Di((anthracen-9-yl)-methylene) thio-carbonohydrazide showed sensitive and selective binding ability for acetate ion among the studied anions. The presence of other competitive anions including F(-), H₂PO₄(-), Cl(-), Br(-) and I(-) did not interfere with the strong binding ...