Aberrant protein folding known as protein misfolding is counted as one of the striking factors
of neurodegenerative diseases. The extensive range of pathologies caused by protein …

The ever increasing computer power, together with the improved accuracy of atomistic force
fields, enables researchers to investigate biological systems at the molecular level with …

Abstract Properties such as the glass transition temperature (T g) and the diffusion
coefficient of ultrathin polymeric films are shown to depend on the dimensions of the system …

Assembly of normally soluble proteins into amyloid fibrils is a cause or associated symptom
of numerous human disorders, including Alzheimer's and the prion diseases. We report …

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 …

Molecular dynamics simulation studies of hard sphere and related many-body systems tend
to be heavy consumers of computer time. In order to perform event-driven simulations of this …

Self-assembly of viral proteins into icosahedral capsids is an interesting yet poorly
understood phenomenon of which elucidation may aid the exploration of beneficial …

An intermediate‐resolution model of small, homogeneous peptides is introduced, and
discontinuous molecular dynamics simulation is applied to study secondary structure …

The scanning method is a computer simulation technique for macromolecules suggested
recently. The method is described here in detail and its applicability (in contrast to other …

On the occasion of the AIChE's 100th anniversary, we review the status of molecular
dynamics simulation. The development of molecular dynamics has been highly …