Novel insights into the molecular mechanisms underlying neurotransmitter release are provided by all-atom molecular dynamics simulations including SNARE proteins, synaptotagmin-1, complexin-1, a vesicle and a flat bilayer.

Insights from integrating evolutionary predictions and protein dynamics unveil how specific mutations in the SARS-CoV-2 spike protein epistatically interact in order to influence spike protein interaction with human cells, potentially altering the virus's infectivity and immune evasion capabilities.

Self-association of speckle-type POZ protein (SPOP), a substrate adaptor in the ubiquitin proteasome system, is studied by combining small-angle X-ray scattering and molecular dynamics simulations to reveal the structure of the protein assemblies in solution.

Combined antigenic and genetic analysis shows that different strains of the human influenza virus display dramatically different rates of antigenic drift, and that these differences have a significant impact on the number of new infections in each flu season.

Correlation-driven molecular dynamics provides a fully automated and human-bias-free framework for quantitative interpretation of modern cryo-electron microscopy data.

A general machine learning scheme for integrating time-series data from single-molecule experiments and molecular dynamics simulations is proposed and successfully demonstrated for the folding dynamics of the WW domain.

We are writing to comment on the article by El Hage et al., 2018 about molecular dynamics simulations of human hemoglobin.

We are writing to respond to the comment by Gapsys and de Groot, 2019 on our article about molecular dynamics simulations of human hemoglobin (El Hage et al., 2018).

Identifying, indexing, and annotating molecular dynamics simulations open data is essential to ensure their proper reuse.

An atomic model of the bacterial chemosensory array obtained through the synthesis of cryo-electron tomography and large-scale molecular-dynamics simulations reveals a new kinase conformation during signaling events.