Polarization refers to the redistribution of a particle's electron density due to an electric field.
In terms of molecular interactions, polarization leads to nonadditivity, since a molecule …

The temperature dependence of the thermodynamic and dynamical properties of liquid
water using the polarizable fluctuating charge (FQ) model is presented. The properties of ice …

During the last decade, a number of methodological and technical improvements in
macromolecular crystallography (MC) led to the appearance of several protein structures at …

The cephalochordate Amphioxus naturally co-expresses fluorescent proteins (FPs) with
different brightness, which thus offers the rare opportunity to identify FP molecular feature/s …

By combining quantum-mechanical analysis and statistical survey of peptide/protein
structure databases we here report a thorough investigation of the conformational …

Methodologies that combine quantum and classical mechanics (QM/MM) are now widely
used to study chemical problems in proteins. A small part of the protein (eg an amino acid, a …

Planarity of the XC () NHY linkage has been investigated in unprecedented detail in a
number of relatively simple compounds, including formamide (X= Y= H), acetamide (X …

A new method for performing molecular dynamics simulations with fluctuating charge
polarizable potentials is introduced. In fluctuating charge models, polarizability is treated by …

Amide bonds− NH− CO− preferentially exist in tran s conformations, the cis conformation
being thermodynamically unfavored with respect to the trans by about 2 kcal/mol. Yet, the …

Highly ordered assemblies of β-sheet-forming peptide and protein fibrils have been the
focus of much attention because of their multiple and partially unknown biological functions …