Information regarding pathways through voids in biomolecules and their  roles in ligand transport is critical to our understanding of the  function of many biomolecules. Recently, the advent of high-throughput  molecular dynamics simulations has enabled the study of these pathways,  and of rare transport events. However, the scale and intricacy of the  data produced requires dedicated tools in order to conduct analyses  efficiently and without excessive demand on users. To fill this gap, we  developed the TransportTools, which allows the investigation of pathways  and their utilization across large, simulated datasets. TransportTools  also facilitates the development of custom-made analyses. TransportTools  is implemented in Python3 and distributed as pip and conda packages.  The source code is available at https://github.com/labbit-eu/transport_tools.

Information regarding pathways through voids in biomolecules and their  roles in ligand transport is critical to our understanding of the  function of many biomolecules. Recently, the advent of high-throughput  molecular dynamics simulations has enabled the study of these pathways,  and of rare transport events. However, the scale and intricacy of the  data produced requires dedicated tools in order to conduct analyses  efficiently and without excessive demand on users. To fill this gap, we  developed the TransportTools, which allows the investigation of pathways  and their utilization across large, simulated datasets. TransportTools  also facilitates the development of custom-made analyses. TransportTools  is implemented in Python3 and distributed as pip and conda packages.  The source code is available at [https://github.com/labbit-eu/transport_tools](https://github.com/labbit-eu/transport_tools).

TransportTools: a python library for massive analyses of internal voids in biomolecules and ligand transport

@LatinXChem is a virtual forum through which the community of Latin American chemists, located anywhere in the world, can share and discuss their research results and advances. More than 1200 posters from 43 countries were received in its first version, with 20 million impacts on Twitter. The second event organized by @LatinXChem will be the #LXChem2021 Conference (September 20, 2021), where posters divided into eleven categories can be discussed via Twitter.

LatinXChem 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.