Vascular endothelial growth factor receptor-2 (VEGFR-2); a cell surface receptor for vascular endothelial growth factors, is a key pharmacological target involved in the cell proliferation/angiogenesis. It has been revealed that VEGFR-2 induces proliferation through activation of the extracellular signal-regulated kinases pathway. In this regard, targeting the VEGFR-2 has been considered as an ...

Ab initio calculations at HF/6-31G* level of theory for geometry optimization and MP2/6-31G*//HF/6-31G*for total energy calculation are reported for Z-cyclooctene (1). The most favorable conformation of 1 is theunsymmetric boat-chair (1-BC) geometry. Potential energy profiles for two different boat-chair/boat-chairinterconversion processes were calculated. The process via a chair transition sta...

Multidomain enzymes often rely on large conformational motions to function. However, the conformational setpoints, rates of domain motions and relationships between these parameters and catalytic activity are not well understood. To address this, we determined and compared the conformational setpoints and the rates of conformational switching between closed unreactive and open reactive states i...

The functionality of biopolymers and of the supermolecular structures in biology depends strongly on the interactions between electronic excitations and the shifts of the electronic density with the conformational changes in these systems. The study of the electronic—conformational interactions can help to form the physical theory of enzymatic activity and of the other biomolecular phenomena. T...

Conformational analysis of the experimentally recorded IR absorption spectra propanol in a gaseous state and low-temperature argon matrix at 20 K 35 was carried out for different spectral ranges. It showed that conformational composition samples gas isolation is different. In propanol, Gt conformers predominate, while most energetically favorable form Tg conformer, which prevails percentage bot...

Human immunodeficiency virus infection / acquired immunodeficiency syndrome (HIV/AIDS) is a disease pertained to the human immune system. Given its crucial role in viral replication, HIV-1 protease (HIV-1 PR) is a prime therapeutic target in AIDS therapy. In this regard, the dynamic aspects of ligand-enzyme interactions may indicate an important role of conformational variability in HIV-1 PR in...

Estimation of protein stability is important for many reasons: first providing an understanding of the basic thermodynamics of the process of folding, protein engineering, and protein stability plays important role in biotechnology especially in food and protein drug design. Today, proteins are used in many branches, including industrial processes, pharmaceutical industry, and medical fields. A...

Conformational heterogeneity leads to different excited state relaxation pathways in flexibly-linked DPP-dimers.

Background Characterization of allergen epitopes is an essential task in unraveling the molecular mechanisms of allergy. At present, the procedures to characterize conformational epitopes are relatively laborious and, consequently, knowledge of conformational allergen epitopes is limited. The aim of this study was to couple an established epitope mapping approach, based on phage-displayed pepti...