Beyond Fang's fury: a computational study of the enzyme-membrane interaction and catalytic pathway of the snake venom phospholipase A toxin.

Snake venom-secreted phospholipases A (svPLAs) are critical, highly toxic enzymes present in almost all snake venoms. Upon snakebite envenomation, svPLAs hydrolyze cell membrane phospholipids and induce pathological effects such as paralysis, myonecrosis, inflammation, or pain. Despite its central importance in envenomation, the chemical mechanism of svPLAs is poorly understood, with detrimental consequences for the design of small-molecule snakebite antidotes, which is highly undesirable given the gravity of the epidemiological data that ranks snakebite as the deadliest neglected tropical disease.

Fabrication of highly stretchable salt and solvent blended PEDOT:PSS/PVA free-standing films: non-linear to linear electrical conduction response.

Nowadays, ductile and conducting polymeric materials are highly utilizable in the realm of stretchable organic electronics. Here, mechanically ductile and electrically conducting free-standing films are fabricated by blending different solvents such as dimethyl sulfoxide (DMSO), diethylene glycol (DEG) and ,-dimethylformamide (DMF), and salts such as silver nitrate (AgNO), zinc chloride (ZnCl), copper chloride (CuCl) and indium chloride (InCl) with the homogeneous solution of poly(3,4-ethylenedioxythiophene):polystyrenesulfonate (PEDOT:PSS) and poly(vinyl alcohol) (PVA) through solution casting method. The presence of salt modifies the PEDOT conformation from benzoid to quinoid, and induces the evolution of different morphologies.

Enhancement of air-stability, π-stacking ability, and charge transport properties of fluoroalkyl side chain engineered n-type naphthalene tetracarboxylic diimide compounds.

In this study, the impact of fluoroalkyl side chain substitution on the air-stability, π-stacking ability, and charge transport properties of the versatile acceptor moiety naphthalene tetracarboxylic diimide (NDI) has been explored. A density functional theory (DFT) study has been carried out for a series of 24 compounds having different side chains (alkyl, fluoroalkyl) through the imide nitrogen position of NDI moiety. The fluoroalkyl side chain engineered NDI compounds have much deeper highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) than those of their alkyl substituted compounds due to the electron withdrawing nature of fluoroalkyl groups.