In a new article published in the Journal of Chemical Theory and Computation, researchers from the Voelz Lab address an important challenge for molecular simulation: how to efficiently predict the effects…
Read moreThe so-called “guardian of the genome”, p53 is a tumor suppression protein involved in regulating cell repair and apoptosis. Many cancer cells are able to proliferate because they have mutations…
Read moreSalt−bridges are electrostatic interactions between positively charged residue side chains (like arginine or lysine) and negatively-charged side chains (like aspartic and glutamic acids). They play an important role in stabilizing…
Read moreNature relies on the remarkable folding properties of proteins and nucleic acids to perform vital chemical work. Not surprisingly, synthetic chemists have long set their sights on developing non-natural molecules—called…
Read moreMutation to the tumor-suppressor protein p53 is a common feature in most cancers. MDM2–a protein whose job it is to downregulate p53 via their direct binding interaction–has therefore become a…
Read moreIn a new paper, we describe our efforts to use Markov State Models (MSMs) to study the how tryptophan mutations affect the folding and conformational dynamics of a series of…
Read moreRGD peptides (those which contain a conserved Arg-Gly-Asp sequence) can adopt a hairpin loop structure found in integrin-binding proteins such as fibronectin, fibrinogen, and vitronectin. Over the last few decades,…
Read moreA powerful method to understand folding and conformational change in proteins has been the Markov State Model (MSM) approach, in which protein dynamics can be described as a network of…
Read moreIn a new NSF-funded collaboration, the Voelz Lab is working with the Roder Lab at Fox Chase Cancer Center to study early folding events in apomyoglobin. Apomyoglobin (myoglobin without the…
Read moreThe Voelz lab has been making progress on combining simulation and experiments to solve molecular structures. Most molecules do not have a single rigid structure in solvent. Instead, they exist…
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