Both pathogenic and symbiotic microorganisms modulate the immune response and
physiology of their host to establish a suitable niche. Key players in mediating colonization …

Abstract Recently, utilization of Machine Learning (ML) has led to astonishing progress in
computational protein design, bringing into reach the targeted engineering of proteins for …

Enzyme engineering has become a widely adopted practice in research labs and industry.
In parallel, the past decades have seen tremendous strides in characterizing the dynamics …

We report on a new method for the characterization of local structures in proteins based on
extensive molecular dynamics (MD) simulations, here, 1 μs in length. The N–H bond of the …

Protein–ligand interactions (PLIs) determine the efficacy and safety profiles of small
molecule drugs. Existing methods rely on either structural information or resource-intensive …

Over the past few years, deep learning tools for protein design have made significant
advances in the field of bioengineering, opening up new opportunities for drug discovery …

Artificial Intelligence (AI) approaches are increasingly being applied to more and more
domains of Science, Engineering, Chemistry, and Industries to not only improve efficiencies …

Recently, utilization of machine learning (ML) based methods has led to astonishing
progress in protein design and, thus, the design of new biological functionality. However …

In this thesis, methods are developed for computationally designing novel protein
sequences and structures using deep generative machine learning algorithms. It is divided …

Chemical processes in nature span multiple characteristic length and time scales, and the
computational simulation for systems at the intersection of different scales is highly …