| Ligand discovery from a dopamine D3 receptor homology model and crystal structure J Carlsson, RG Coleman, V Setola, JJ Irwin, H Fan, A Schlessinger, A Sali, ... Nature Chemical Biology 7 (11), 769-778, 2011 | 350 | 2011 |
| Status of GPCR modeling and docking as reflected by community-wide GPCR Dock 2010 assessment I Kufareva, M Rueda, V Katritch, RC Stevens, R Abagyan Structure 19 (8), 1108-1126, 2011 | 345 | 2011 |
| Proton binding to proteins: p K a calculations with explicit and implicit solvent models T Simonson, J Carlsson, DA Case Journal of the American Chemical Society 126 (13), 4167-4180, 2004 | 321 | 2004 |
| A practical guide to large-scale docking BJ Bender, S Gahbauer, A Luttens, J Lyu, CM Webb, RM Stein, EA Fink, ... Nature protocols 16 (10), 4799-4832, 2021 | 264 | 2021 |
| Structure-Based Discovery of A2A Adenosine Receptor Ligands J Carlsson, L Yoo, ZG Gao, JJ Irwin, BK Shoichet, KA Jacobson Journal of medicinal chemistry 53 (9), 3748-3755, 2010 | 257 | 2010 |
| Advances in GPCR modeling evaluated by the GPCR Dock 2013 assessment: meeting new challenges I Kufareva, V Katritch, RC Stevens, R Abagyan Structure 22 (8), 1120-1139, 2014 | 181 | 2014 |
| Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses A Luttens, H Gullberg, E Abdurakhmanov, DD Vo, D Akaberi, VO Talibov, ... Journal of the American Chemical Society 144 (7), 2905-2920, 2022 | 150 | 2022 |
| Absolute and relative entropies from computer simulation with applications to ligand binding J Carlsson, J Åqvist The Journal of Physical Chemistry B 109 (13), 6448-6456, 2005 | 149 | 2005 |
| Improving the accuracy of the linear interaction energy method for solvation free energies M Almlöf, J Carlsson, J Åqvist Journal of chemical theory and computation 3 (6), 2162-2175, 2007 | 148 | 2007 |
| Understanding the role of GPCR heteroreceptor complexes in modulating the brain networks in health and disease DO Borroto-Escuela, J Carlsson, P Ambrogini, M Narváez, K Wydra, ... Frontiers in cellular neuroscience 11, 37, 2017 | 130 | 2017 |
| Structures of Mycobacterium tuberculosis 1-deoxy-D-xylulose-5-phosphate reductoisomerase provide new insights into catalysis LM Henriksson, T Unge, J Carlsson, J Åqvist, SL Mowbray, TA Jones Journal of Biological Chemistry 282 (27), 19905-19916, 2007 | 119 | 2007 |
| GPCRmd uncovers the dynamics of the 3D-GPCRome I Rodríguez-Espigares, M Torrens-Fontanals, JKS Tiemann, ... Nature Methods 17 (8), 777-787, 2020 | 109 | 2020 |
| Combining docking, molecular dynamics and the linear interaction energy method to predict binding modes and affinities for non-nucleoside inhibitors to HIV-1 reverse transcriptase J Carlsson, L Boukharta, J Åqvist Journal of medicinal chemistry 51 (9), 2648-2656, 2008 | 109 | 2008 |
| Structure-based discovery of antagonists of nuclear receptor LRH-1 C Benod, J Carlsson, R Uthayaruban, P Hwang, JJ Irwin, AK Doak, ... Journal of Biological Chemistry 288 (27), 19830-19844, 2013 | 104 | 2013 |
| Scavenging of superoxide by a membrane-bound superoxide oxidase CAK Lundgren, D Sjöstrand, O Biner, M Bennett, A Rudling, ... Nature chemical biology 14 (8), 788-793, 2018 | 101 | 2018 |
| Positive allosteric mechanisms of adenosine A1 receptor-mediated analgesia CJ Draper-Joyce, R Bhola, J Wang, A Bhattarai, ATN Nguyen, ... Nature 597 (7877), 571-576, 2021 | 92 | 2021 |
| Calculations of solute and solvent entropies from molecular dynamics simulations J Carlsson, J Åqvist Physical Chemistry Chemical Physics 8 (46), 5385-5395, 2006 | 88 | 2006 |
| Structure-Based Virtual Screening for Ligands of G Protein–Coupled Receptors: What Can Molecular Docking Do for You? F Ballante, AJ Kooistra, S Kampen, C de Graaf, J Carlsson Pharmacological Reviews 73 (4), 1698-1736, 2021 | 80 | 2021 |
| Molecular Docking Screening Using Agonist-Bound GPCR Structures: Probing the A2A Adenosine Receptor D Rodríguez, ZG Gao, SM Moss, KA Jacobson, J Carlsson Journal of chemical information and modeling 55 (3), 550-563, 2015 | 79 | 2015 |
| Agonist-induced dimer dissociation as a macromolecular step in G protein-coupled receptor signaling J Petersen, SC Wright, D Rodríguez, P Matricon, N Lahav, A Vromen, ... Nature communications 8 (1), 226, 2017 | 77 | 2017 |
Kenneth A. JacobsonNational Institutes of HealthVerifierad e-postadress på niddk.nih.gov
