The MLB season is approaching, with Spring Training imminent, and the baseball diamond is in sight. Depth charts hang in the balance as teams try to craft the best possible roster. Sometimes, they do ...

Biomolecules reorganize between alternative conformations to perform their functions. Mapping out all their different conformations is critical to understanding how they work. Cryoelectron microscopy ...

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 ...

Present-day computational drug design primarily relies on ligand–receptor binding free energies, despite the growing realization that drug residence time and unbinding pathways play key roles in ...

This repo and docs are still a work in progress, but hopefully should be finished soon. If you are trying to run this code now or have other questions about it please contact ddray@email.unc.edu. This ...

This package implements the methodology proposed in the working paper Robust Estimation and Inference in Categorical Data by Welz (2024). Here we will demonstrate how the methodology can be used to ...

Approaches using both real data and social simulations have been proposed to address economic and social problems. Understanding the structure of models and the results of simulations may be used by ...

Traffic situations like turning at intersections are destined for safety-critical situations and accidents. Human errors are one of the main reasons for accidents in these situations. A model that ...

Three-dimensional visualization of molecular simulations in virtual reality (VR) is an emerging teaching tool in chemical education. This work describes a VR application which can generate a 3D ...