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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Atomistic Brownian dynamics simulation of peptide phosphorylation.

T Shen1, C F Wong, J A McCammon

  • 1Department of Physics, Howard Hughes Medical Institute, University of California San Diego, La Jolla, CA 92093-0365, USA. tshen@ucsd.edu

Journal of the American Chemical Society
|September 13, 2001
PubMed
Summary

We developed a new simulation method for peptide dynamics. Phosphorylation significantly alters peptide structure, impacting its function and how we interpret NMR data.

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