An enzymology oriented protein virtual screening software - WhatCat

Abstract

To advance the goal of rational protein design, we have developed the software WhatCat, that has the ability to fully automatically run and analyze molecular dynamics and metadynamics trajectories. Catalytic proficiency of enzymes and its origin can be assessed using electric field strength and residue-wise decomposition, both of which are GPU accelerated and use a polarizable forcefield for a higher accuracy. All software functionality is accessible through a command line interface that is suitable for non-expert users, as well as a Python API allowing for scripting. Future work will aim to integrate additional physics-based modelling, bioinformatics and machine learning techniques under the WhatCat umbrella to allow for a wider range of computational workflows for aiding protein design.