Now showing items 1-6 of 6
Molecular computations for reactions and phase transitions: applications to protein stabilization, hydrates and catalysis
In this work we have made significant contributions in three different areas of interest: therapeutic protein stabilization, thermodynamics of natural gas clathrate-hydrates, and zeolite catalysis. In all three fields, ...
Stabilization of Proteins against Aggregation
Proteins degrade in vitro by a variety of routes, the most common of which is aggregation. In order to develop protein formulations that will limit aggregation, researchers use heuristic, experimental screening procedures. ...
Understanding Oxidative Instability of Protein Pharmaceuticals
Mechanism of oxidation of methionine residues in protein pharmaceuticals by hydrogen peroxide was investigated via ab initio calculations. Specifically, two reactions, hydrogen transfer of hydrogen peroxide to form water ...
On the Oxidation of Methionine Residues during the Storage of Protein Pharmaceuticals in an Aqueous Formulation
This study addresses the fundamentals of an important degradation pathway of storing protein pharmaceuticals in an aqueous formulation, oxidation of methionine residues by peroxides. First, a mechanism by which methionine ...
Stabilization of Therapeutic Proteins
We present results of molecular simulations, quantum mechanical calculations, and experimental data aimed towards the rational design of solvent formulations. In particular, we have found that the rate limitation of oxidation ...
Proteins in Mixed Solvents: A Molecular-level Perspective
We present a statistical mechanical approach for quantifying thermodynamic properties of proteins in mixed solvents. This approach, based on molecular dynamics simulations which incorporate all atom models and the theory ...