Abstract
We study cellular networks and the underlying molecular interactions trying to understand how their perturbation can lead to disease. To accomplish this, we develop and apply molecular modeling, molecular dynamics simulation methods, and use experimental data to guide us in designing new hybrid approaches. Such methods assess molecular mechanisms of mutational effects on proteins, protein interactomes and epigenetic components, and as a result, offer experimental leads in identifying drug-resistant and cancer driver mutations. Potential application to the design of drugs that target protein-protein interactions will be also discussed.
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