Wenbo Yu
Cited by
Cited by
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
Computer-aided drug design methods
W Yu, AD MacKerell
Antibiotics, 85-106, 2017
Six-site polarizable model of water based on the classical Drude oscillator
W Yu, PEM Lopes, B Roux, AD MacKerell Jr
The Journal of chemical physics 138 (3), 034508, 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
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
The expanding role of the BCL6 oncoprotein as a cancer therapeutic target
MG Cardenas, E Oswald, W Yu, F Xue, AD MacKerell, AM Melnick
Clinical Cancer Research 23 (4), 885-893, 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
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
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), 1-16, 2013
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
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
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
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
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 (5), 491-507, 2014
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
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
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
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
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
Iminoguanidines as Allosteric Inhibitors of the Iron-Regulated Heme Oxygenase (HemO) of Pseudomonas aeruginosa
GA Heinzl, W Huang, W Yu, BJ Giardina, Y Zhou, AD MacKerell Jr, ...
Journal of medicinal chemistry 59 (14), 6929-6942, 2016
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