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Current Topics in Medicinal Chemistry|July 2, 2015
Discovery of GPCR Ligands by Molecular Docking Screening: Novel Opportunities Provided by Crystal StructuresDavid Rodríguez, Anirudh Ranganathan, Jens CarlssonJournal of Chemical Information and Modeling|January 9, 2018
Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration NetworksAxel Rudling, Adolfo Orro, Jens CarlssonJournal of Medicinal Chemistry|April 16, 2008
Combining docking, molecular dynamics and the linear interaction energy method to predict binding modes and affinities for non-nucleoside inhibitors to HIV-1 reverse transcriptaseJens Carlsson, Lars Boukharta, Johan AqvistElife|January 28, 2021
Identification of ligand-specific G protein-coupled receptor states and prediction of downstream efficacy via data-driven modelingOliver Fleetwood, Jens Carlsson, Lucie DelemotteJournal of Chemical Theory and Computation|December 5, 2015
Improving the Accuracy of the Linear Interaction Energy Method for Solvation Free EnergiesMartin Almlöf, Jens Carlsson, Johan ÅqvistCurrent Opinion in Structural Biology|April 20, 2005
Biomolecular simulations at constant pHJohn Mongan, David A CaseThe Journal of Physical Chemistry. B|December 7, 2007
Evaluating rotational diffusion from protein MD simulationsVance Wong, David A CaseBiopolymers|November 8, 2011
Sucrose in aqueous solution revisited, Part 2: adaptively biased molecular dynamics simulations and computational analysis of NMR relaxationJunchao Xia, David A CaseJournal of Chemical Information and Modeling|July 18, 2014
Strategies for improved modeling of GPCR-drug complexes: blind predictions of serotonin receptors bound to ergotamineDavid Rodríguez, Anirudh Ranganathan, Jens CarlssonChembiochem : a European Journal of Chemical Biology|January 13, 2006
Free-energy simulations and experiments reveal long-range electrostatic interactions and substrate-assisted specificity in an aminoacyl-tRNA synthetaseDamien Thompson, Pierre Plateau, Thomas SimonsonPageof 39