A polymer chain of N atoms enjoys 3N-6 internal degrees of freedom, which gives rise to
infinitely many conformations. Even a simple model of N) 100 atoms where bond lengths and …

The liver is a heterogeneous organ with many vital functions, including metabolism of
pharmaceutical drugs and is highly susceptible to injury from these substances. The etiology of …

Modeling protein flexibility constitutes a major challenge in accurate prediction of protein–ligand
and protein–protein interactions in docking simulations. The lack of a reliable method …

We developed a Python package, ProDy, for structure-based analysis of protein dynamics.
ProDy allows for quantitative characterization of structural variations in heterogeneous …

The conformational flexibility of target proteins continues to be a major challenge in accurate
modeling of protein–inhibitor interactions. A fundamental issue, yet to be clarified, is …

The dual-specificity phosphatase 6 (Dusp6) functions as a feedback regulator of fibroblast
growth factor (FGF) signaling to limit the activity of extracellular signal–regulated kinases (…

Correlations between sequence evolution and structural dynamics are of utmost importance
in understanding the molecular mechanisms of function and their evolution. We have …

Druggability assessment of a target protein has emerged in recent years as an important
concept in hit-to-lead optimization. A reliable and physically relevant measure of druggability …

In this paper, an improved active resonant snubber cell that overcomes most of the drawbacks
of the normal zero-current transition (ZCT) pulsewidth-modulation (PWM) dc-dc converter …

Although the process of drug development requires efficacy and toxicity testing in animals
prior to human testing, animal models have limited ability to accurately predict human …