Calculations of solute and solvent entropies from molecular dynamics simulationsCARLSSON, Jens; AQVIST, Johan.PCCP. Physical chemistry chemical physics (Print). 2006, Vol 8, Num 46, pp 5385-5395, issn 1463-9076, 11 p.Article

Principles of stop-codon reading on the ribosomeSUND, Johan; ANDER, Martin; AQVIST, Johan et al.Nature (London). 2010, Vol 465, Num 7300, pp 947-950, issn 0028-0836, 4 p.Article

Sensitivity of an empirical affinity scoring function to changes in receptor-ligand complex conformationsMARELIUS, John; LJUNGBERG, Kajsa B; AQVIST, Johan et al.European journal of pharmaceutical sciences. 2001, Vol 14, Num 1, pp 87-95, issn 0928-0987Article

Combining Docking, Molecular Dynamics and the Linear Interaction Energy Method to Predict Binding Modes and Affinities for Non-nucleoside Inhibitors to HIV-1 Reverse TranscriptaseCARLSSON, Jens; BOUKHARTA, Lars; AQVIST, Johan et al.Journal of medicinal chemistry (Print). 2008, Vol 51, Num 9, pp 2648-2656, issn 0022-2623, 9 p.Article

Computational study of the influence of solvent on ¹⁶O/¹⁸O equilibrium isotope effects in phosphate deprotonation reactionsKOLMODIN, Karin; LUZHKOV, Victor B; AQVIST, Johan et al.Journal of the American Chemical Society. 2002, Vol 124, Num 34, pp 10130-10135, issn 0002-7863, 6 p.Article

Predicting Binding Modes from Free Energy CalculationsNERVALL, Martin; HANSPERS, Peter; CARLSSON, Jens et al.Journal of medicinal chemistry (Print). 2008, Vol 51, Num 9, pp 2657-2667, issn 0022-2623, 11 p.Article

Computational modelling of inhibitor binding to human thrombinLJUNGBERG, Kajsa B; MARELIUS, John; MUSIL, Djordje et al.European journal of pharmaceutical sciences. 2001, Vol 12, Num 4, pp 441-446, issn 0928-0987Article

Design, synthesis, computational prediction, and biological evaluation of ester soft drugs as inhibitors of dihydrofolate reductase from Pneumocystis cariniiGRAFFNER-NORDBERG, Malin; KOLMODIN, Karin; AQVIST, Johan et al.Journal of medicinal chemistry (Print). 2001, Vol 44, Num 15, pp 2391-2402, issn 0022-2623Article

Design, synthesis, and computational affinity prediction of ester soft drugs as inhibitors of dihydrofolate reductase from Pneumocystis cariniiGRAFFNER-NORDBERG, Malin; KOLMODIN, Karin; AQVIST, Johan et al.European journal of pharmaceutical sciences. 2004, Vol 22, Num 1, pp 43-54, issn 0928-0987, 12 p.Article

C₂-Symmetric inhibitors of Plasmodium falciparum plasmepsin II: Synthesis and theoretical predictionsERSMARK, Karolina; FEIERBERG, Isabella; BJELIC, Sinisa et al.Bioorganic & medicinal chemistry. 2003, Vol 11, Num 17, pp 3723-3733, issn 0968-0896, 11 p.Article

α-Substituted norstatines as the transition-state mimic in inhibitors of multiple digestive vacuole malaria aspartic proteasesORRLING, Kristina M; MARZAHN, Melissa R; GUTIERREZ-DE-TERAN, Hugo et al.Bioorganic & medicinal chemistry. 2009, Vol 17, Num 16, pp 5933-5949, issn 0968-0896, 17 p.Article

Virtual screening and bioassay study of novel inhibitors for dengue virus mRNA cap (nucleoside -2'O) -methyltransferaseLUZHKOV, Victor B; SELISKO, Barbara; NORDQVIST, Anneli et al.Bioorganic & medicinal chemistry. 2007, Vol 15, Num 24, pp 7795-7802, issn 0968-0896, 8 p.Article

Computational predictions of binding affinities to dihydrofolate reductase : Synthesis and biological evaluation of methotrexate analoguesGRAFFNER-NORDBERG, Malin; MARELIUS, John; OHLSSON, Sofie et al.Journal of medicinal chemistry (Print). 2000, Vol 43, Num 21, pp 3852-3861, issn 0022-2623Article

Phe369(7.38) at human 5-HT₇ receptors confers interspecies selectivity to antagonists and partial agonistsVARIN, Thibault; GUTIERREZ-DE-TERAN, Hugo; VELA, José Miguel et al.British journal of pharmacology. 2010, Vol 159, Num 5, pp 1069-1081, issn 0007-1188, 13 p.Article

Potent inhibitors of the Plasmodium falciparum enzymes plasmepsin I and II devoid of cathepsin D inhibitory activityERSMARK, Karolina; FEIERBERG, Isabella; BJELIC, Sinisa et al.Journal of medicinal chemistry (Print). 2004, Vol 47, Num 1, pp 110-122, issn 0022-2623, 13 p.Article

Macrocyclic inhibitors of the malarial aspartic proteases plasmepsin I, II, and IVERSMARK, Karolina; NERVALL, Martin; HALLBERG, Anders et al.Bioorganic & medicinal chemistry. 2006, Vol 14, Num 7, pp 2197-2208, issn 0968-0896, 12 p.Article

Synthesis of malarial plasmepsin inhibitors and prediction of binding modes by molecular dynamics simulationsERSMARK, Karolina; NERVALL, Martin; HAMELINK, Elizabeth et al.Journal of medicinal chemistry (Print). 2005, Vol 48, Num 19, pp 6090-6106, issn 0022-2623, 17 p.Article