OPLS3e: Extending force field coverage for drug-like small molecules K Roos, C Wu, W Damm, M Reboul, JM Stevenson, C Lu, MK Dahlgren, ... Journal of chemical theory and computation 15 (3), 1863-1874, 2019 | 845 | 2019 |
A negative correlation between human carotid atherosclerotic plaque progression and plaque wall stress: in vivo MRI-based 2D/3D FSI models D Tang, C Yang, S Mondal, F Liu, G Canton, TS Hatsukami, C Yuan Journal of biomechanics 41 (4), 727-736, 2008 | 175 | 2008 |
Membrane driven spatial organization of GPCRs S Mondal, JM Johnston, H Wang, G Khelashvili, M Filizola, H Weinstein Scientific reports 3 (1), 2909, 2013 | 119 | 2013 |
Ligand-Dependent Conformations and Dynamics of the Serotonin 5-HT2A Receptor Determine Its Activation and Membrane-Driven Oligomerization Properties J Shan, G Khelashvili, S Mondal, EL Mehler, H Weinstein PLoS computational biology 8 (4), e1002473, 2012 | 114 | 2012 |
Quantitative modeling of membrane deformations by multihelical membrane proteins: application to G-protein coupled receptors S Mondal, G Khelashvili, J Shan, OS Andersen, H Weinstein Biophysical journal 101 (9), 2092-2101, 2011 | 96 | 2011 |
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 | 81 | 2021 |
Accelerating drug discovery through tight integration of expert molecular design and predictive scoring R Abel, S Mondal, C Masse, J Greenwood, G Harriman, MA Ashwell, ... Current opinion in structural biology 43, 38-44, 2017 | 75 | 2017 |
Not just an oil slick: how the energetics of protein-membrane interactions impacts the function and organization of transmembrane proteins S Mondal, G Khelashvili, H Weinstein Biophysical Journal 106 (11), 2305-2316, 2014 | 59 | 2014 |
Why GPCRs behave differently in cubic and lamellar lipidic mesophases G Khelashvili, PBC Albornoz, N Johner, S Mondal, M Caffrey, H Weinstein Journal of the American Chemical Society 134 (38), 15858-15868, 2012 | 51 | 2012 |
The cost of living in the membrane: a case study of hydrophobic mismatch for the multi-segment protein LeuT S Mondal, G Khelashvili, L Shi, H Weinstein Chemistry and physics of lipids 169, 27-38, 2013 | 47 | 2013 |
Cholesterol modulates the membrane effects and spatial organization of membrane-penetrating ligands for G-protein coupled receptors G Khelashvili, S Mondal, OS Andersen, H Weinstein Biophysical Journal 100 (3), 492a, 2011 | 37 | 2011 |
Kinetics of melanin polymerization during enzymatic and nonenzymatic oxidation S Mondal, A Thampi, M Puranik The Journal of Physical Chemistry B 122 (7), 2047-2063, 2018 | 30 | 2018 |
How the Dynamic Properties and Functional Mechanisms of GPCRs Are Modulated by Their Coupling to the Membrane Environment S Mondal, G Khelashvili, N Johner, H Weinstein Advances in Experimental Biology and Medicine 796, 55-74, 2013 | 28 | 2013 |
Noncovalent inhibitors reveal BTK gatekeeper and auto-inhibitory residues that control its transforming activity S Wang, S Mondal, C Zhao, M Berishaj, P Ghanakota, CL Batlevi, ... JCI insight 4 (12), 2019 | 26 | 2019 |
Protein and Lipid Interactions Driving Molecular Mechanisms of in meso Crystallization N Johner, S Mondal, G Morra, M Caffrey, H Weinstein, G Khelashvili Journal of the American Chemical Society 136 (8), 3271-3284, 2014 | 19 | 2014 |
Novel physics-based ensemble modeling approach that utilizes 3D molecular conformation and packing to access aqueous thermodynamic solubility: a case study of orally available … RS Hong, A Mattei, AY Sheikh, RM Bhardwaj, MA Bellucci, KF McDaniel, ... Journal of Chemical Information and Modeling 61 (3), 1412-1426, 2021 | 15 | 2021 |
A one-pot approach to 2-(N-substituted amino)-1, 4-naphthoquinones with use of nitro compounds and 1, 4-naphthoquinones in water XL Chen, Y Dong, S He, R Zhang, H Zhang, L Tang, XM Zhang, JY Wang Synlett 30 (05), 615-619, 2019 | 15 | 2019 |
PHYSICS-BASED COMPUTATIONAL METHODS FOR PREDICTING COMPOUND SOLUBILITY S Mondal, R Abel US Patent 20,160,321,432, 2016 | 14* | 2016 |
TYK2 inhibitors and uses thereof CE Masse, JR Greenwood, S Mondal, SD Cowen, TH McLean US Patent 11,046,698, 2021 | 13 | 2021 |
TYK2 inhibitors and uses thereof JR Greenwood, SML de Moradei, CE Masse, TH McLean, S Mondal US Patent 10,647,713, 2020 | 13 | 2020 |