By averaging over atomic details, coarse-grained (CG) models provide profound
computational and conceptual advantages for studying soft materials. In particular, bottom …

Deep eutectic solvents (DESs) are one of the most rapidly evolving types of solvents,
appearing in a broad range of applications, such as nanotechnology, electrochemistry …

Carbohydrates play an essential role in a large number of chemical and biochemical
processes. High structural diversity and conformational heterogeneity make it problematic to …

Self-assembled nanomedicine holds great potential in cancer theragnostic. The structures
and dynamics of nanomedicine can be affected by a variety of non-covalent interactions, so …

Biology spans a continuum of length and time scales. Individual experimental methods only
glimpse discrete pieces of this spectrum but can be combined to construct a more holistic …

Abstract Angiotensin-converting enzyme 2 (ACE2) is the first target of SARS-CoV-2 and a
key functional host receptor through which this virus hooks into and infects human cells. The …

Protein dynamics play a crucial role in biological function, encompassing motions ranging
from atomic vibrations to large-scale conformational changes. Recent advancements in …

Machine learning (ML) has been an important arsenal in computational biology used to
elucidate protein function for decades. With the recent burgeoning of novel ML methods and …

Coarse-grained (CG) level molecular dynamics simulations are routinely used to study
various biomolecular processes. The Martini force field is currently the most widely adopted …

There is a variety of experimental and computational techniques available to explore protein
dynamics, each presenting advantages and limitations. One promising experimental …