Recent advances in theory and algorithms for atomically detailed simulations open the way
to the study of the kinetics of a wide range of molecular processes in biophysics. The …

We review a selection of methods for performing enhanced sampling in molecular dynamics
simulations. We consider methods based on collective variable biasing and on tempering …

The aerobic CO dehydrogenase from Oligotropha carboxidovorans | JBIC Journal of Biological
Inorganic Chemistry Skip to main content Springer Nature Link Account Menu Find a journal …

The blood-brain barrier (BBB) maintains brain homeostasis but also prevents most drugs
from entering the brain. No paracellular diffusion of solutes is allowed because of tight …

A set of techniques developed under the umbrella of the string method is used in
combination with all-atom molecular dynamics simulations to analyze the conformation …

Globular proteins are well-folded model proteins, where ions can substantially influence
their structure and aggregation. Ionic liquids (ILs) are salts in the liquid state with versatile …

Heme proteins perform various biological functions ranging from electron transfer, oxygen
binding and transport, catalysis, to signaling. Although adopting proper native states is very …

Discovered in 2016, the enzyme PETase, secreted by bacterial Ideonella Sakaiensis 201-
F6, has an excellent hydrolytic activity toward poly (ethylene terephthalate)(PET) at room …

Ligand residence times and binding rates have been found to be useful quantities to
consider during drug design. The underlying structural and dynamic determinants of these …

Particles interacting with short-ranged potentials have attracted increasing interest, partly for
their ability to model mesoscale systems such as colloids interacting via DNA or depletion …