Abstract: Since they offer profound insights into the atomic-level interactions between drug candidates and their biological targets, molecular dynamics (MD) simulations have become extremely ...

Intrinsically Disordered Proteins (IDPs) challenge traditional structure-function paradigms by existing as dynamic ensembles rather than stable tertiary structures. Capturing these ensembles is ...

The materials have been made available under an MIT license. The materials are as-is with no liability for the author. Please provide credit if you reuse the code in ...

A new technical paper titled “Modeling and Simulating Emerging Memory Technologies: A Tutorial” was published by researchers at TU Dortmund, TU Dresden, Karlsruhe Institute of Technology (KIT) and FAU ...

Abstract: Nested simulation refers to the problem of estimating a functional of a conditional expectation that cannot be evaluated analytically and requires simulation. It finds a wide range of ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Atomistic molecular dynamics (MD) simulations have become an indispensable tool for ...

The study presents a valuable tool for searching molecular dynamics simulation data, making such datasets accessible for open science. The authors provide convincing evidence that it is possible to ...

During the peer-review process the editor and reviewers write an eLife assessment that summarises the significance of the findings reported in the article (on a scale ranging from landmark to useful) ...

PaCS-Toolkit—a recently developed software package that will make it straightforward for researchers to run parallel cascade selection molecular dynamics (PaCS-MD) simulations, report scientists at ...