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 …

Understanding molecular mechanisms underlying the complexity of allosteric regulation in
proteins has attracted considerable attention in drug discovery due to the benefits and …

Fluctuations about the native conformation of proteins have proven to be suitably
reproduced with a simple elastic network model, which has shown excellent agreement with …

Structure-based and physics-based coarse-grained molecular force fields have become
attractive approaches to gain mechanistic insight into the function of large biomolecular …

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

The number of cases of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)
infection (COVID-19) has reached over 114,000. SARS-CoV-2 caused a pandemic in …

To interpret simulations of a complex system to determine the physical mechanism of a
dynamical process, it is necessary to identify the small number of coordinates that …

Protein dynamics are often invoked in explanations of enzyme catalysis, but their design has
proven elusive. Here we track the role of dynamics in evolution, starting from the evolvable …

The dynamics of proteins in solution includes a variety of processes, such as backbone and
side-chain fluctuations, interdomain motions, as well as global rotational and translational …

Protein–protein binding usually involves structural changes that may extend beyond the
rearrangements on a local scale, and cannot be explained by a classical lock-and-key …