Molecular dynamics simulations have evolved into a mature technique that can be used
effectively to understand macromolecular structure-to-function relationships. Present …

Increasing the temperature by just a few degrees may lead to structural perturbation or
unfolding of the protein and consequent loss of function. The concepts of flexibility and …

Dynamical behaviour is one of the most crucial protein characteristics. Despite the advances
in the field of protein structure resolution and prediction, analysis and prediction of protein …

The root-mean-square deviation (RMSD) is a similarity measure widely used in analysis of
macromolecular structures and dynamics. As increasingly larger macromolecular systems …

Molecular Dynamics (MD) Simulations is increasingly used as a powerful tool to study
protein structure-related questions. Starting from the early simulation study on the …

Although molecular dynamics encompasses several applications, studies focusing on
biomolecular systems are central issues of this research area. Such simulations require the …

Molecular dynamics (MD) simulations monitor time-resolved motions of macromolecules.
While visualization of MD trajectories allows an instant and intuitive understanding of …

In many branches of materials science it is now routine to generate data sets of such large
size and dimensionality that conventional methods of analysis fail. Paradigms and tools from …

G-protein-coupled receptors (GPCRs) are involved in numerous physiological processes
and are the most frequent targets of approved drugs. The explosion in the number of new …

The use of enzymes for industrial and biomedical applications is limited to their function at
elevated temperatures. The principles of thermostability engineering need to be …