Connecting dynamics to structural data from diverse experimental sources, molecular
dynamics simulations permit the exploration of biological phenomena in unparalleled detail …

In many virus families, tens to thousands of proteins assemble spontaneously into a capsid
(protein shell) while packaging the genomic nucleic acid. This review summarizes recent …

Viruses play a role in a significant portion of human diseases, as well as those of other
animals, plants, and bacteria. This chapter focuses on the use of theoretical and …

Markov state models (MSMs) have been demonstrated to be a powerful method for
computationally studying intramolecular processes such as protein folding and …

The kinetics on a basic ligand substitution reaction on dinuclear platinum complexes [Pt
(PEt3) 2PhPt (PEt3) 2] 2+ and [Pt (PEt3) 2PhCOPhPt (PEt3) 2] 2+, with the ligands pyridine …

Replication and spread of human viruses is based on the simultaneous exploitation of many
different host functions, bridging multiple scales in space and time. Mathematical modeling …

Virus-like particles (VLPs) are repetitive organizations of viral proteins assembled in an
appropriate physicochemical environment. VLPs can stimulate both innate and adaptive …

During the life cycle of a virus, viral proteins and other components self-assemble to form an
ordered protein shell called a capsid. This assembly process is subject to multiple …

Virus capsid assembly has been widely studied as a biophysical system, both for its
biological and medical significance and as an important model for complex self-assembly …

Molecular modelling and simulations play a key role in computational virology, allowing us
to study viruses and their components. This allows experimental structures and related …