Local stretching modes for 69 different DH single bonds and 58 H··· AH‐bonds are
calculated at the ωB97X‐D/aug‐cc‐pVTZ level of theory to describe the changes in donor D …

We present the development of a new spectroscopic molecular mechanics potential for
proteins. SPASIBA merges the torsional, van der Waals, electrostatic, and hydrogen bond …

Normal coordinates of internal vibrations (NIV) are employed to generate the perturbed
structures necessary in the atoms-in-molecules (AIM) dual functional analysis for a wide …

Molecular mechanics calculations are a routine tool in organic chemistry1-2 and are now
well established in the area of coordination chemistry, 3· 4 where they have mostcommonly …

Force analyses are crucial for a comprehensive understanding of mechanochemical
processes. The choice of coordinate system in these kinds of analyses is a nontrivial task …

The past decade has seen explosive growth in experimental and theoretical studies of van
der Waals interactions. Considerable progress has been achieved toward understanding …

The prediction of protein–ligand binding free energies is an important goal of computational
biochemistry, yet accuracy, reproducibility, and cost remain a problem. Nevertheless, these …

We propose an analytical approach to describe the active rebinding and force hysteresis
observed in single-molecule pulling experiments. We derive equations for dependences of …

A new method for quantitatively comparing calculated vibrational modes is described that
relies on projecting the vectors describing the normal modes of one molecule onto those of a …

A black-box type procedure is presented for the generation of molecule-specific, classical
potential energy functions (force-field, FF) solely from quantum mechanically (QM) computed …