Approximately one-half of all known protein crystal structures in the protein data bank (PDB)
contain metal ion cofactors, which play vital roles in charge neutralization, structure, and …

Recent studies of electronic and structural properties of small doped metal clusters are
reviewed. Both theoretical and experimental investigations of size and composition …

We describe here a general Amber force field (GAFF) for organic molecules. GAFF is
designed to be compatible with existing Amber force fields for proteins and nucleic acids …

A new force field for the molecular modeling of ionic liquids of the dialkylimidazolium cation
family was constructed. The model is based on the OPLS-AA/AMBER framework. Ab initio …

The development of new organic semiconductors with improved performance in organic thin
film transistors (OTFTs) is a major challenge for materials chemists. There is a particular …

A set of force field parameters is proposed for the molecular simulation of ionic liquids
containing the anions trifluoromethylsufate and bis (trifluoromethylsulfonyl) imide, also …

The problem of numerical accuracy in the calculation of vibrational frequencies of crystalline
compounds from the hessian matrix is discussed with reference to α‐quartz (SiO2) as a case …

Observations on the applicability of the ABTS•+ assay to define structure− activity
relationships (SARs) among phenols (AH) were based on experimental data and theoretical …

Boron dipyrromethene (BODIPY) is known to have a high quantum yield (ϕ) of fluorescence
in aqueous solution but has not been utilized much for biological applications, compared to …

The mode of action of the non-steroid anti-inflammatory drugs (NSAIDs) is attributed
primarily to the inhibition of PG synthesis, and more specifically, to the inhibition of the COX …