This work introduces a dedicated thermostatization strategy for molecular dynamics simulations of gaseous systems ... as well as enable an adequate treatment of gas molecules under confinement, as ...

Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system.

Yingchun Zhang [Opens in a new window], ...

Increasing evidence suggests that mechanical load on the αβ T cell receptor (TCR) is crucial for recognizing the antigenic peptide-loaded major histocompatibility complex (pMHC) molecule. Our recent ...

Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max-von-Laue-Straße 3, 60438 Frankfurt am Main, Germany IMPRS on Cellular Biophysics, Max Planck Institute of Biophysics, ...

This study provides a methodological report on a modified adaptive sampling approach, multiple walker supervised molecular dynamics (mwSuMD), and its application ... This might explain why the RMSD of ...

It also includes a thread-parallelised code to compute pair distribution functions.

Iron, the most abundant element by mass on Earth, reveals a fascinating complexity under extreme conditions of temperature ...

NMR structure calculations combined with molecular dynamics simulations suggest ... of cryo-EM data with MD simulations is a valid approach to study conformation of amino acid side chains that ...

Currently employed computational methods to simulate materials and their mechanical behavior are based on molecular dynamics (MD) with atomistic ... in molecular simulations of materials under ...

Impact and progress Frontiers' impact Progress Report 2022 All progress reports ...