| Extension of the CHARMM general force field to sulfonyl‐containing compounds and its utility in biomolecular simulations W Yu, X He, K Vanommeslaeghe, AD MacKerell Jr Journal of computational chemistry 33 (31), 2451-2468, 2012 | 831 | 2012 |
| Computer-aided drug design methods W Yu, AD MacKerell Antibiotics: methods and protocols, 85-106, 2017 | 505 | 2017 |
| The expanding role of the BCL6 oncoprotein as a cancer therapeutic target MG Cardenas, E Oswald, W Yu, F Xue, AD MacKerell Jr, AM Melnick Clinical Cancer Research 23 (4), 885-893, 2017 | 159 | 2017 |
| Rationally designed BCL6 inhibitors target activated B cell diffuse large B cell lymphoma MG Cardenas, W Yu, W Beguelin, MR Teater, H Geng, RL Goldstein, ... The Journal of clinical investigation 126 (9), 3351-3362, 2016 | 152 | 2016 |
| Reproducing crystal binding modes of ligand functional groups using Site-Identification by Ligand Competitive Saturation (SILCS) simulations EP Raman, W Yu, O Guvench, AD MacKerell Jr Journal of chemical information and modeling 51 (4), 877-896, 2011 | 135 | 2011 |
| Six-site polarizable model of water based on the classical Drude oscillator W Yu, PEM Lopes, B Roux, AD MacKerell The Journal of chemical physics 138 (3), 2013 | 131 | 2013 |
| Inclusion of multiple fragment types in the site identification by ligand competitive saturation (SILCS) approach EP Raman, W Yu, SK Lakkaraju, AD MacKerell Jr Journal of chemical information and modeling 53 (12), 3384-3398, 2013 | 129 | 2013 |
| Gaseous arginine conformers and their unique intramolecular interactions S Ling, W Yu, Z Huang, Z Lin, M Harańczyk, M Gutowski The Journal of Physical Chemistry A 110 (44), 12282-12291, 2006 | 115 | 2006 |
| The novel BH3 α-helix mimetic JY-1-106 induces apoptosis in a subset of cancer cells (lung cancer, colon cancer and mesothelioma) by disrupting Bcl-xL and Mcl-1 protein–protein … X Cao, JL Yap, MK Newell-Rogers, C Peddaboina, W Jiang, ... Molecular cancer 12, 1-16, 2013 | 104 | 2013 |
| Pharmacophore modeling using site-identification by ligand competitive saturation (SILCS) with multiple probe molecules W Yu, SK Lakkaraju, EP Raman, L Fang, AD MacKerell Jr Journal of chemical information and modeling 55 (2), 407-420, 2015 | 84 | 2015 |
| Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids W Yu, L Liang, Z Lin, S Ling, M Haranczyk, M Gutowski Journal of computational chemistry 30 (4), 589-600, 2009 | 79 | 2009 |
| Sampling of organic solutes in aqueous and heterogeneous environments using oscillating excess chemical potentials in grand canonical-like Monte Carlo-molecular dynamics … SK Lakkaraju, EP Raman, W Yu, AD MacKerell Jr Journal of chemical theory and computation 10 (6), 2281-2290, 2014 | 74 | 2014 |
| Site-identification by ligand competitive saturation (SILCS) assisted pharmacophore modeling W Yu, SK Lakkaraju, EP Raman, AD MacKerell Journal of computer-aided molecular design 28, 491-507, 2014 | 74 | 2014 |
| Exploration of the full conformational landscapes of gaseous aromatic amino acid phenylalanine: An ab initio study Z Huang, W Yu, Z Lin Journal of Molecular Structure: THEOCHEM 758 (2-3), 195-202, 2006 | 72 | 2006 |
| Turning defense into offense: defensin mimetics as novel antibiotics targeting lipid II KM Varney, AMJJ Bonvin, M Pazgier, J Malin, W Yu, E Ateh, T Oashi, ... PLoS pathogens 9 (11), e1003732, 2013 | 70 | 2013 |
| Mapping functional group free energy patterns at protein occluded sites: nuclear receptors and G-protein coupled receptors SK Lakkaraju, W Yu, EP Raman, AV Hershfeld, L Fang, DA Deshpande, ... Journal of chemical information and modeling 55 (3), 700-708, 2015 | 60 | 2015 |
| Structure-based design of N-substituted 1-hydroxy-4-sulfamoyl-2-naphthoates as selective inhibitors of the Mcl-1 oncoprotein ME Lanning, W Yu, JL Yap, J Chauhan, L Chen, E Whiting, LS Pidugu, ... European journal of medicinal chemistry 113, 273-292, 2016 | 59 | 2016 |
| Iodobenzene-catalyzed synthesis of phenanthridinones via oxidative C–H amidation D Liang, W Yu, N Nguyen, JR Deschamps, GH Imler, Y Li, ... The Journal of Organic Chemistry 82 (7), 3589-3596, 2017 | 57 | 2017 |
| Coexistence of Dihydrogen, Blue‐and Red‐Shifting Hydrogen Bonds in an Ultrasmall System: Valine W Yu, Z Lin, Z Huang ChemPhysChem: A European Journal of Chemical Physics and Physical Chemistry …, 2006 | 57 | 2006 |
| Optimization and evaluation of site-identification by ligand competitive saturation (SILCS) as a tool for target-based ligand optimization VD Ustach, SK Lakkaraju, S Jo, W Yu, W Jiang, AD MacKerell Jr Journal of chemical information and modeling 59 (6), 3018-3035, 2019 | 52 | 2019 |
