The photo-functional chromophore retinal exhibits a wide variety of optical absorption
properties depending on its intermolecular interactions with surrounding proteins and other …

Accurate simulation of complex lipid bilayers has long been a goal in condensed phase
molecular dynamics (MD). Structure and function of membrane-bound proteins are highly …

The mechanistic details of aerobic alcohol oxidation with catalytic Pd (I i Pr)(OAc) 2 (H2O)(I i
Pr= 1, 3-bis (2, 6-diisopropylphenyl) imidazol-2-ylidene) are disclosed. Under optimal …

Polymer–hydroxyapatite (HAP) composites are widely studied as potential bone
replacement materials. The HAP–polymer interfacial molecular interactions have significant …

Ionic liquids with their limitless combination of cations and anions can offer an optimal
solvent for a specific purpose. But not all corresponding experimental studies are possible …

The competing reaction pathways and the corresponding free energy barriers for cocaine
hydrolysis catalyzed by an anti-cocaine catalytic antibody, mAb15A10, were studied by …

A variety of experimental and computational analyses support the concept that a chemical
reaction has a transition region, in which the system changes from distorted states of the …

Separating phenols or even their homologs is an important process in environmental
conservation and biomass utilization, and it has become one fascinating application of ionic …

Background and purpose: Racemic (R, S) AM1241 is a cannabinoid receptor 2 (CB2)‐
selective aminoalkylindole with antinociceptive efficacy in animal pain models. The purpose …

Bleomycin (BLM) is a glycopeptide anticancer drug capable of effecting single-and double-
strand DNA cleavage. The last detectable intermediate prior to DNA cleavage is a low spin …