Interfacial systems are ubiquitous and important to myriad processes of interest such as
protein-protein interactions and catalysis of reactions. Investigating interfacial systems at the …

Proteins involved in immune checkpoint pathways, such as CTLA4, PD1, and PD-L1, have
become important targets for cancer immunotherapy; however, development of small …

Adsorption of organic molecules from aqueous solution to the surface of carbon nanotubes
or graphene is an important process in many applications of these materials. Here we use …

The performance of organic friction modifiers (OFMs) depends on their ability to adsorb onto
surfaces and form protective monolayers. Understanding the relationship between OFM …

An understanding of the nucleation and growth of hexagonal boron nitride (hBN) on nickel
substrates is essential to its development as a functional material. In particular, fundamental …

We compare the free energies of adsorption (ΔAads) and the structural preferences of amino
acids on graphene obtained using the non-polarizable force fields—Amberff99SB …

Understanding the interactions between aromatic compounds and organic surfaces is vital
for adhesion applications. In this work, molecular dynamics simulations are employed to …

There is still growing interest in graphene interactions with proteins, both for its possible
biological applications and due to concerns over detrimental effects at the cellular level. As …

With the increasing incidence of chronic kidney disease, the effective control of protein-
bound uremic toxins (PBUTs), which are difficult to remove through dialysis, has become a …

The graphite–water interface provides a unique environment for polypeptides that generally
favors ordered structures more than in solution. Therefore, systems consisting of designed …