Kenneth Borrelli, Ph.D.
Affiliations: | 2009 | Biomedical Engineering | Washington University, Saint Louis, St. Louis, MO |
Area:
General Biophysics, Molecular Biology, BiochemistryGoogle:
"Kenneth Borrelli"Parents
Sign in to add mentor| Victor Guallar | grad student | 2009 | Washington University | |
| (Exploring protein -ligand interaction with rotamer-library based refinement tools.) | ||||
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Publications
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| Miller EB, Murphy RB, Sindhikara D, et al. (2021) Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding. Journal of Chemical Theory and Computation |
| Robertson MJ, van Zundert GCP, Borrelli K, et al. (2020) GemSpot: A Pipeline for Robust Modeling of Ligands into Cryo-EM Maps. Structure (London, England : 1993) |
| van Zundert G, Hudson BM, de Oliveira S, et al. (2018) qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps. Journal of Medicinal Chemistry |
| Ferreira P, Hernández-Ortega A, Lucas F, et al. (2015) Aromatic stacking interactions govern catalysis in aryl-alcohol oxidase. The Febs Journal |
| Hernández-Ortega A, Borrelli K, Ferreira P, et al. (2011) Substrate diffusion and oxidation in GMC oxidoreductases: an experimental and computational study on fungal aryl-alcohol oxidase. The Biochemical Journal. 436: 341-50 |
| Borrelli KW, Cossins B, Guallar V. (2010) Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility. Journal of Computational Chemistry. 31: 1224-35 |
| Guallar V, Lu C, Borrelli K, et al. (2009) Ligand migration in the truncated hemoglobin-II from Mycobacterium tuberculosis: the role of G8 tryptophan. The Journal of Biological Chemistry. 284: 3106-16 |
| Borrelli KW, Vitalis A, Alcantara R, et al. (2005) PELE: Protein Energy Landscape Exploration. A Novel Monte Carlo Based Technique. Journal of Chemical Theory and Computation. 1: 1304-11 |
| Guallar V, Borrelli KW. (2005) A binding mechanism in protein-nucleotide interactions: implication for U1A RNA binding. Proceedings of the National Academy of Sciences of the United States of America. 102: 3954-9 |