Molecular simulations are a computational technique used to investigate the dynamics of
proteins and other molecules. The free energy landscape of these simulations is often …

Antigen presentation by major histocompatibility complex (MHC) proteins to T-cell receptors
(TCRs) plays a crucial role in triggering the adaptive immune response. Most of our …

The interaction between T-cell receptors (TCRs) of T-cells and potentially immunogenic
peptides presented by MHCs of antigen presenting cells is one of the most important …

There are four known epigenetic cytosine modifications in mammals: methylation (5mC),
hydroxymethylation (5hmC), formylation (5fC) and carboxylation (5caC). The biological …

MHC class II molecules bind peptides derived from extracellular proteins that have been
ingested by antigen-presenting cells and display them to the immune system. Peptide …

Protein drug targets vary from highly structured to completely disordered; either way
dynamics governs function. Hence, understanding the dynamical aspects of how protein …

This thesis emphasizes mechanism elucidation and structure-based drug design for multiple
biological systems. Three main topics investigated are:(1) determining the origin of product …

Biological molecules often undergo large structural changes to perform their function.
Computational methods can provide a fine-grained description at the atomistic scale …

Computational Research in T-Cell Receptor/Peptide/Major Histocompatibility Complex
Interaction and Immunoinformatics by Bernhard Knapp :: SSRN Skip to main content PDF icon …