| Docking covalent inhibitors: a parameter free approach to pose prediction and scoring K Zhu, KW Borrelli, JR Greenwood, T Day, R Abel, RS Farid, E Harder Journal of chemical information and modeling 54 (7), 1932-1940, 2014 | 386 | 2014 |
| PELE: protein energy landscape exploration. A novel Monte Carlo based technique KW Borrelli, A Vitalis, R Alcantara, V Guallar Journal of chemical theory and computation 1 (6), 1304-1311, 2005 | 257 | 2005 |
| Prediction of protein–ligand binding poses via a combination of induced fit docking and metadynamics simulations AJ Clark, P Tiwary, K Borrelli, S Feng, EB Miller, R Abel, RA Friesner, ... Journal of chemical theory and computation 12 (6), 2990-2998, 2016 | 211 | 2016 |
| Structure-based virtual screening approach for discovery of covalently bound ligands D Toledo Warshaviak, G Golan, KW Borrelli, K Zhu, O Kalid Journal of chemical information and modeling 54 (7), 1941-1950, 2014 | 145 | 2014 |
| Testing physical models of passive membrane permeation SSF Leung, J Mijalkovic, K Borrelli, MP Jacobson Journal of chemical information and modeling 52 (6), 1621-1636, 2012 | 114 | 2012 |
| Improving accuracy, diversity, and speed with prime macrocycle conformational sampling D Sindhikara, SA Spronk, T Day, K Borrelli, DL Cheney, SL Posy Journal of chemical information and modeling 57 (8), 1881-1894, 2017 | 103 | 2017 |
| Reliable and accurate solution to the induced fit docking problem for protein–ligand binding EB Miller, RB Murphy, D Sindhikara, KW Borrelli, MJ Grisewood, F Ranalli, ... Journal of Chemical Theory and Computation 17 (4), 2630-2639, 2021 | 80 | 2021 |
| Substrate diffusion and oxidation in GMC oxidoreductases: an experimental and computational study on fungal aryl-alcohol oxidase A Hernández-Ortega, K Borrelli, P Ferreira, M Medina, AT Martinez, ... Biochemical Journal 436 (2), 341-350, 2011 | 73 | 2011 |
| Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility KW Borrelli, B Cossins, V Guallar Journal of computational chemistry 31 (6), 1224-1235, 2010 | 73 | 2010 |
| Synthetic group A streptogramin antibiotics that overcome Vat resistance Q Li, J Pellegrino, DJ Lee, AA Tran, HA Chaires, R Wang, JE Park, K Ji, ... Nature 586 (7827), 145-150, 2020 | 70 | 2020 |
| Ligand migration in the truncated hemoglobin-II from Mycobacterium tuberculosis: the role of G8 tryptophan V Guallar, C Lu, K Borrelli, T Egawa, SR Yeh Journal of biological chemistry 284 (5), 3106-3116, 2009 | 58 | 2009 |
| GemSpot: a pipeline for robust modeling of ligands into cryo-EM maps MJ Robertson, GCP van Zundert, K Borrelli, G Skiniotis Structure 28 (6), 707-716. e3, 2020 | 52 | 2020 |
| qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps GCP van Zundert, BM Hudson, SHP de Oliveira, DA Keedy, R Fonseca, ... Journal of medicinal chemistry 61 (24), 11183-11198, 2018 | 48 | 2018 |
| A binding mechanism in protein–nucleotide interactions: Implication for U1A RNA binding V Guallar, KW Borrelli Proceedings of the National Academy of Sciences 102 (11), 3954-3959, 2005 | 40 | 2005 |
| Macromolecular refinement of X-ray and cryoelectron microscopy structures with Phenix/OPLS3e for improved structure and ligand quality GCP van Zundert, NW Moriarty, OV Sobolev, PD Adams, KW Borrelli Structure 29 (8), 913-921. e4, 2021 | 34 | 2021 |
| Aromatic stacking interactions govern catalysis in aryl‐alcohol oxidase P Ferreira, A Hernández‐Ortega, F Lucas, J Carro, B Herguedas, ... The FEBS Journal 282 (16), 3091-3106, 2015 | 28 | 2015 |
| High throughput evaluation of macrocyclization strategies for conformer stabilization D Sindhikara, K Borrelli Scientific reports 8 (1), 6585, 2018 | 26 | 2018 |
| Leveraging data fusion strategies in multireceptor lead optimization MM/GBSA end-point methods JL Knight, G Krilov, KW Borrelli, J Williams, JR Gunn, A Clowes, L Cheng, ... Journal of chemical theory and computation 10 (8), 3207-3220, 2014 | 26 | 2014 |
| Plasticity in ligand recognition at somatostatin receptors MJ Robertson, JG Meyerowitz, O Panova, K Borrelli, G Skiniotis Nature Structural & Molecular Biology 29 (3), 210-217, 2022 | 25 | 2022 |
| Structural basis for isoform-specific inhibition of human CTPS1 EM Lynch, MA DiMattia, S Albanese, GCP van Zundert, JM Hansen, ... Proceedings of the National Academy of Sciences 118 (40), e2107968118, 2021 | 25 | 2021 |
