This repository contains an .ipynb notebook for the calculation of Sterimol parameters L, B1, and B5 from .xyz coordinate files. These vectors can be visualized in PyVista (opened with .ipynb notebook ...

Computational structure prediction and design of proteins and protein-protein complexes have long been inaccessible to those not directly involved in the field. A key missing component has been the ...

Computational structure prediction and design of proteins and protein-protein complexes have long been inaccessible to those not directly involved in the field. A key missing component has been the ...

Abstract: Clustering algorithms are used as data analysis tools in a wide variety of applications in Biology. Clustering has become especially important in protein structure prediction and virtual ...