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Updated: Aug 10, 2026

Analyzing Protein Architectures and Protein-Ligand Complexes by Integrative Structural Mass Spectrometry
Published on: October 15, 2018
Coarse-grained model of proteins incorporating atomistic detail of the active site
Marilisa Neri1, Claudio Anselmi, Michele Cascella
1SISSA/ISAS and INFM-DEMOCRITOS Modeling Center, Via Beirut 4, I-34014 Trieste, Italy.
Abstract:
We present a novel approach to explore the conformational space of globular proteins near their native state. It combines the advantages of coarse-grained models with those of all-atoms simulations, required to treat molecular recognition processes. The comparison between calculated structural properties with those obtained with all-atoms molecular dynamics simulations establishes the accuracy of the model. Our method has the potential to be extended to molecular recognition processes in systems whose characteristic size and time scale prevent an analysis based on all-atoms molecular dynamics.
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