This paper introduces an efficient single-topology variant of Thermodynamic Integration (TI) for computing relative transformation free energies in a series of molecules with respect to a single reference state. The presented TI variant that we refer to as Single-Reference TI (SR-TI) combines well-established molecular simulation methodologies into a practical computational tool. Augmented with...

The potency of a series of Hexamethylene bis-acetamide (HMBA) derivatives inducing Hexamethylene bis-acetamide inducible protein 1 (HEXIM1) was determined in LNCaP prostate cancer cells. Several compounds with unsymmetrical structures showed significantly improved activity. Distinct from HMBA, these analogs have increased hydrophobicity and can improve the short half-life of HMBA, which is one ...

Isatins, derivatives of indole, represent important class of compounds belonging to nitrogen heterocycles. These compounds comprise synthetically vital substrates that are used as precursors for drug synthesis and raw materials for heterocycles etc. Research in this group of compounds has engrossed interest among scientific community in recent and past as Isatins are known to possess immense bi...

Quinones such as 1,4-naphthoquinones are abundant in nature and naphthoquinone based natural products are known to possess anticancer activity. This pharmacophore is known to convey anticancer activity to some drugs such as streptonigrin, mitomycin A, etc. We synthesized and characterized different classes of naphthoquinone derivatives including bis naphthoquinone, 2-arylaminonaphthoquinone, be...

Inorganic semiconductor ferroelectrics such as BiFeO3 have shown great potential in photovoltaic and other applications. Currently, semiconducting properties and the corresponding application in optoelectronic devices of hybrid organo-plumbate or stannate are a hot topic of academic research; more and more of such hybrids have been synthesized. Structurally, these hybrids are suitable for explo...

Automatic extraction methods typically assume that line segments are pronounced, thin, few and far between, do not cross each other, and are noise and clutter-free. Since these assumptions often fail in realistic scenarios, many line segments are not detected or are fragmented. In more severe cases, i.e., many who use the Hough Transform, extraction can fail entirely. In this paper, we propose ...

A fundamental understanding of molecular structure and dynamics requires a close coupling between theory and experiment. One ultimate objective is to utilize the understanding of molecular structure and dynamics to predict both molecular properties such as chemical reactivity and bulk properties such as phase behavior and material strengths. Often the major driving force for progress in science...

Phosphorescence in ethanol at 77 K. of the cyclophanes 1 1 4 has been investigated. It is shown that the phosphorescence characteristics are strongly determined by transannular interaction between the benzene rings. This interaction does not occur in cyclophanes 9 and 14. Phosphorescence quenching by silver Perchlorate of paracyclophanes and benzene derivatives 15-20 is due to the formation of ...

We developed a method to validate and filter a large set of previously obtained corner points. We derived the necessary relationships between image derivatives and estimates of corner angle, orientation and contrast. Commonly used cornerness measures of the autocorrelation matrix estimates of image derivatives are expressed in terms of these estimated corner properties. A candidate corner is va...