| Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field L Wang, Y Wu, Y Deng, B Kim, L Pierce, G Krilov, D Lupyan, S Robinson, ... Journal of the American Chemical Society 137 (7), 2695-2703, 2015 | 1209 | 2015 |
| The binding sites for cocaine and dopamine in the dopamine transporter overlap T Beuming, J Kniazeff, ML Bergmann, L Shi, L Gracia, K Raniszewska, ... Nature neuroscience 11 (7), 780-789, 2008 | 424 | 2008 |
| A comprehensive structure-based alignment of prokaryotic and eukaryotic neurotransmitter/Na+ symporters (NSS) aids in the use of the LeuT structure to probe NSS structure and … T Beuming, L Shi, JA Javitch, H Weinstein Molecular pharmacology 70 (5), 1630-1642, 2006 | 325 | 2006 |
| PDZBase: a protein–protein interaction database for PDZ-domains T Beuming, L Skrabanek, MY Niv, P Mukherjee, H Weinstein Bioinformatics 21 (6), 827-828, 2005 | 251 | 2005 |
| Improved docking of polypeptides with Glide I Tubert-Brohman, W Sherman, M Repasky, T Beuming Journal of chemical information and modeling 53 (7), 1689-1699, 2013 | 204 | 2013 |
| Molecular determinants of selectivity and efficacy at the dopamine D3 receptor AH Newman, T Beuming, AK Banala, P Donthamsetti, K Pongetti, ... Journal of medicinal chemistry 55 (15), 6689-6699, 2012 | 191 | 2012 |
| Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterization T Beuming, Y Che, R Abel, B Kim, V Shanmugasundaram, W Sherman Proteins: Structure, Function, and Bioinformatics 80 (3), 871-883, 2012 | 167 | 2012 |
| Rigorous free energy simulations in virtual screening Z Cournia, BK Allen, T Beuming, DA Pearlman, BK Radak, W Sherman Journal of chemical information and modeling 60 (9), 4153-4169, 2020 | 158 | 2020 |
| Investigating protein–peptide interactions using the Schrödinger computational suite J Bhachoo, T Beuming Modeling peptide-protein interactions: methods and protocols, 235-254, 2017 | 153 | 2017 |
| Identification of a small-molecule inhibitor of the PICK1 PDZ domain that inhibits hippocampal LTP and LTD TS Thorsen, KL Madsen, N Rebola, M Rathje, V Anggono, A Bach, ... Proceedings of the National Academy of Sciences 107 (1), 413-418, 2010 | 140 | 2010 |
| High‐energy water sites determine peptide binding affinity and specificity of PDZ domains T Beuming, R Farid, W Sherman Protein science 18 (8), 1609-1619, 2009 | 140 | 2009 |
| What can crystal structures of aminergic receptors tell us about designing subtype-selective ligands? M Michino, T Beuming, P Donthamsetti, AH Newman, JA Javitch, L Shi Pharmacological Reviews 67 (1), 198-213, 2015 | 133 | 2015 |
| Predicting binding affinities for GPCR ligands using free-energy perturbation EB Lenselink, J Louvel, AF Forti, JPD van Veldhoven, H de Vries, ... ACS omega 1 (2), 293-304, 2016 | 132 | 2016 |
| Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia G Minuesa, SK Albanese, W Xie, Y Kazansky, D Worroll, A Chow, ... Nature communications 10 (1), 2691, 2019 | 128 | 2019 |
| Hydration site thermodynamics explain SARs for triazolylpurines analogues binding to the A2A receptor C Higgs, T Beuming, W Sherman ACS medicinal chemistry letters 1 (4), 160-164, 2010 | 120 | 2010 |
| Ligand-Dependent Activation and Deactivation of the Human Adenosine A2A Receptor J Li, AL Jonsson, T Beuming, JC Shelley, GA Voth Journal of the American Chemical Society 135 (23), 8749-8759, 2013 | 108 | 2013 |
| Molecular determinants for the complex binding specificity of the PDZ domain in PICK1 KL Madsen, T Beuming, MY Niv, C Chang, KK Dev, H Weinstein, ... Journal of Biological Chemistry 280 (21), 20539-20548, 2005 | 107 | 2005 |
| Current assessment of docking into GPCR crystal structures and homology models: successes, challenges, and guidelines T Beuming, W Sherman Journal of chemical information and modeling 52 (12), 3263-3277, 2012 | 106 | 2012 |
| State-dependent conformations of the translocation pathway in the tyrosine transporter Tyt1, a novel neurotransmitter: sodium symporter from Fusobacterium nucleatum M Quick, H Yano, NR Goldberg, L Duan, T Beuming, L Shi, H Weinstein, ... Journal of Biological Chemistry 281 (36), 26444-26454, 2006 | 105 | 2006 |
| Steric hindrance mutagenesis in the conserved extracellular vestibule impedes allosteric binding of antidepressants to the serotonin transporter P Plenge, L Shi, T Beuming, J Te, AH Newman, H Weinstein, U Gether, ... Journal of Biological Chemistry 287 (47), 39316-39326, 2012 | 98 | 2012 |
Harel WeinsteinProfessor of Professor of Physiology and Biophysics, Weill Cornell Medicine, Cornell U.Verified email at med.cornell.edu