Molecular BioSystems · 2016 · 40 citations · 27 references
Lasso peptides are fascinating natural products with a unique structural fold that can exhibit tremendous thermal stability. Here, we investigate factors responsible for the thermal stability of caulosegnin II. By employing X-ray crystallography, mutational analysis and molecular dynamics simulations, the ring residue proline 8 was proven to be crucial for thermal stability.
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<i>PHENIX</i>: a comprehensive Python-based system for macromolecular structure solution
Paul D. Adams, Pavel V. Afonine, G. Bunkóczi et al. · Acta Crystallographica Section D Biological Crystallography · 2010 · 24.1K citations · Full text
X-ray Crystallography, Structural Bioinformatics, Biomolecular Structure Prediction +14
Scalable molecular dynamics with NAMD
J. C. Phillips, Rosemary Braun, Wei Wang et al. · Journal of Computational Chemistry · 2005 · 17.1K citations · Full text
William L. Jorgensen, David S. Maxwell, Julian Tirado‐Rives · Journal of the American Chemical Society · 1996 · 15K citations
Organic Molecules, Engineering, Conformational Energetics +13