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Molecular computations for reactions and phase transitions: applications to protein stabilization, hydrates and catalysis
(2005-01)
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
(2004-01)
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. ...
Proteins in Mixed Solvents: A Molecular-level Perspective
(2004-01)
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 ...