It is well-established that dynamics are central to protein function; their importance is
implicitly acknowledged in the principles of the Monod, Wyman and Changeux model of …

Exploring the landscape of large scale conformational changes such as protein folding at
atomistic detail poses a considerable computational challenge. Coarse-grained …

Molecular dynamics simulations with coarse-grained or simplified Hamiltonians have proven
to be an effective means of capturing the functionally important long-time and large-length …

Exploring recent developments in the field, Coarse-Graining of Condensed Phase and
Biomolecular Systems examines systematic ways of constructing coarse-grained …

Recent studies have shown that the diffusivity of enzymes increases in a substrate-
dependent manner during catalysis,. Although this observation has been reported and …

Protein dynamics take place on many time and length scales. Coarse‐grained structure‐
based \bf(G\overlineo) models utilize the funneled energy landscape theory of protein …

Molecular dynamics simulations with coarse-grained and/or simplified Hamiltonians are an
effective means of capturing the functionally important long-time and large-length scale …

Allostery, the coupling between ligand binding and protein conformational change, is the
heart of biological network and it has often been explained by two representative models …

The epidermal growth factor receptor (EGFR) is a key protein in cellular signaling, and its
kinase domain (EGFR kinase) is an intensely pursued target of small-molecule drugs …

Ligand binding modulates the energy landscape of proteins, thus altering their folding and
allosteric conformational dynamics. To investigate such interplay, calmodulin has been a …