Coarse-grained (CG) models provide a computationally efficient means to study
biomolecular and other soft matter processes involving large numbers of atoms correlated …

This chapter reviews the approaches for locating energy transport networks in proteins
computationally. It presents the background to energy and thermal transport in both …

Energy transport during chemical reactions or following photoexcitation in systems of
biological molecules is mediated by numerous interfaces that separate chemical groups and …

Successful prediction of protein folding from an amino acid sequence is a challenge in
computational biology. In order to reveal the geometric constraints that drive protein folding …

Theoretical arguments and results of molecular dynamics (MD) simulations of myoglobin at
300 K are presented to relate rates of vibrational energy transfer across nonbonded contacts …

Frequency‐resolved communication maps provide a coarse‐grained, global mapping of
energy transport channels in a protein as a function of frequency of modes that carry energy …

Background Ras are small cellular GTPases which regulate diverse cellular processes. It
has three isoforms: H-Ras, K-Ras, and N-Ras. Owing to the N-terminus (1–165 residues) …

Abstract Knowledge about the global translational and rotational motion of proteins under
crowded conditions is highly relevant for understanding the function of proteins in vivo. This …

Based on protein molecular dynamics, we investigate the fractal properties of energy,
pressure and volume time series using the multifractal detrended fluctuation analysis (MF …

We examine energy dynamics in the unliganded and liganded states of the homodimeric
hemoglobin from Scapharca inaequivalvis (HbI), which exhibits cooperativity mediated by …