Jens Carlsson
Jens Carlsson
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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
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
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
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
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
Absolute and relative entropies from computer simulation with applications to ligand binding
J Carlsson, J Ĺqvist
The Journal of Physical Chemistry B 109 (13), 6448-6456, 2005
Improving the accuracy of the linear interaction energy method for solvation free energies
M Almlöf, J Carlsson, J Ĺqvist
Journal of chemical theory and computation 3 (6), 2162-2175, 2007
Structures of Mycobacterium tuberculosis 1-deoxy-D-xylulose-5-phosphate reductoisomerase provide new insights into catalysis
LM Henriksson, T Unge, J Carlsson, J Ĺqvist, SL Mowbray, TA Jones
Journal of Biological Chemistry 282 (27), 19905-19916, 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
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
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 Ĺqvist
Journal of medicinal chemistry 51 (9), 2648-2656, 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
Calculations of solute and solvent entropies from molecular dynamics simulations
J Carlsson, J Ĺqvist
Physical Chemistry Chemical Physics 8 (46), 5385-5395, 2006
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
GPCRmd uncovers the dynamics of the 3D-GPCRome
I Rodríguez-Espigares, M Torrens-Fontanals, JKS Tiemann, ...
Nature Methods 17 (8), 777-787, 2020
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
Continuum solvation models in the linear interaction energy method
J Carlsson, M Andér, M Nervall, J Ĺqvist
The Journal of Physical Chemistry B 110 (24), 12034-12041, 2006
Complementarity between in Silico and Biophysical Screening Approaches in Fragment-Based Lead Discovery against the A2A Adenosine Receptor
D Chen, A Ranganathan, AP IJzerman, G Siegal, J Carlsson
Journal of chemical information and modeling 53 (10), 2701-2714, 2013
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
Structure-based discovery of selective serotonin 5-HT1B receptor ligands
D Rodríguez, J Brea, MI Loza, J Carlsson
Structure 22 (8), 1140-1151, 2014
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