PyL3dMD: Python LAMMPS 3D molecular descriptors package.

ABSTRACT: Molecular descriptors characterize the biological, physical, and chemical properties of molecules and have long been used for understanding molecular interactions and facilitating materials design. Some of the most robust descriptors are derived from geometrical representations of molecules, called 3-dimensional (3D) descriptors. When calculated from molecular dynamics (MD) simulation trajectories, 3D descriptors can also capture the effects of operating conditions such as temperature or pressure. However, extracting 3D descriptors from MD trajectories is non-trivial, which hinders their wide use by researchers developing advanced quantitative-structure-property-relationship models using machine learning. Here, we describe a suite of open-source Python-based post-processing routines, calle

SUBMITTER: Panwar P 

PROVIDER: S-EPMC10385924 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature