The rise of open science and the absence of a global dedicated data repository for
molecular dynamics (MD) simulations has led to the accumulation of MD files in generalist …

prosECCo75 is an optimized force field effectively incorporating electronic polarization via
charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular …

Owing to the increase of available computational capabilities and the potential for providing
a more accurate description, polarizable molecular dynamics force fields are gaining …

Molecular dynamics (MD) simulations are currently an indispensable tool to understand both
the dynamic and nanoscale organization of cell membrane models. A large number of …

Dynamic interactions between peptides and lipid membranes are crucial in many biological
processes and biomedical applications. Monitoring peptide dynamics in a membrane …

Molecular dynamics simulations are used to interrogate the dynamic nature of
Staphylococcus aureus Type I signal peptidases, SpsA and SpsB, including the impact of …

Molecular dynamics simulations of lipid membranes have become increasingly impactful in
biophysics because they offer atomistic resolution of structural fluctuations in relation to their …

Molecular dynamics (MD) simulations have become increasingly impactful in membrane
biophysics because they offer atomistic resolution into the atomistic fluctuations of lipid …

prosECCo75 is an optimized force field effectively incorporating electronic polarization via
charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular …

Dynamic interactions between peptides and lipid membranes are crucial in many biological
processes and biomedical applications However, monitoring of peptide dynamics in a …