Format
Sort by
Items per page

Send to

Choose Destination

Best matches for Åqvist J[au]:

Entropy and Enzyme Catalysis. Åqvist J et al. Acc Chem Res. (2017)

Cold Adaptation of Triosephosphate Isomerase. Åqvist J et al. Biochemistry. (2017)

A close-up view of codon selection in eukaryotic initiation. Lind C et al. RNA Biol. (2017)

Search results

Items: 1 to 50 of 158

1.

QresFEP: An Automated Protocol for Free Energy Calculations of Protein Mutations in Q.

Jespers W, Isaksen GV, Andberg TAH, Vasile S, van Veen A, Åqvist J, Brandsdal BO, Gutiérrez-de-Terán H.

J Chem Theory Comput. 2019 Sep 4. doi: 10.1021/acs.jctc.9b00538. [Epub ahead of print]

PMID:
31436990
2.

QligFEP: an automated workflow for small molecule free energy calculations in Q.

Jespers W, Esguerra M, Åqvist J, Gutiérrez-de-Terán H.

J Cheminform. 2019 Apr 2;11(1):26. doi: 10.1186/s13321-019-0348-5.

3.

Free energy calculations of RNA interactions.

Lind C, Esguerra M, Jespers W, Satpati P, Gutierrez-de-Terán H, Åqvist J.

Methods. 2019 Jun 1;162-163:85-95. doi: 10.1016/j.ymeth.2019.02.014. Epub 2019 Feb 19. Review.

PMID:
30794905
4.

A Series of Analogues to the AT2R Prototype Antagonist C38 Allow Fine Tuning of the Previously Reported Antagonist Binding Mode.

Isaksson R, Lindman J, Wannberg J, Sallander J, Backlund M, Baraldi D, Widdop R, Hallberg M, Åqvist J, Gutierrez de Teran H, Gising J, Larhed M.

ChemistryOpen. 2019 Jan 24;8(1):114-125. doi: 10.1002/open.201800282. eCollection 2019 Jan.

5.

Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Aryl Sulfonamides.

Vanga SR, Sävmarker J, Ng L, Larhed M, Hallberg M, Åqvist J, Hallberg A, Chai SY, Gutiérrez-de-Terán H.

ACS Omega. 2018 Apr 30;3(4):4509-4521. doi: 10.1021/acsomega.8b00595. Epub 2018 Apr 25.

6.

Mechanistic alternatives for peptide bond formation on the ribosome.

Kazemi M, Socan J, Himo F, Åqvist J.

Nucleic Acids Res. 2018 Jun 20;46(11):5345-5354. doi: 10.1093/nar/gky367.

7.

Catalytic Adaptation of Psychrophilic Elastase.

Sočan J, Kazemi M, Isaksen GV, Brandsdal BO, Åqvist J.

Biochemistry. 2018 May 22;57(20):2984-2993. doi: 10.1021/acs.biochem.8b00078. Epub 2018 May 10.

PMID:
29726678
8.

Complementary charge-based interaction between the ribosomal-stalk protein L7/12 and IF2 is the key to rapid subunit association.

Ge X, Mandava CS, Lind C, Åqvist J, Sanyal S.

Proc Natl Acad Sci U S A. 2018 May 1;115(18):4649-4654. doi: 10.1073/pnas.1802001115. Epub 2018 Apr 23.

9.

Elucidation of the Binding Mode of the Carboxyterminal Region of Peptide YY to the Human Y2 Receptor.

Xu B, Vasile S, Østergaard S, Paulsson JF, Pruner J, Åqvist J, Wulff BS, Gutiérrez-de-Terán H, Larhammar D.

Mol Pharmacol. 2018 Apr;93(4):323-334. doi: 10.1124/mol.117.110627. Epub 2018 Jan 24.

PMID:
29367257
10.

Molecular Mechanisms in the Selectivity of Nonsteroidal Anti-Inflammatory Drugs.

Khan YS, Gutiérrez-de-Terán H, Åqvist J.

Biochemistry. 2018 Feb 20;57(7):1236-1248. doi: 10.1021/acs.biochem.7b01019. Epub 2018 Jan 30.

PMID:
29345921
11.

Characterization of Ligand Binding to GPCRs Through Computational Methods.

Vasile S, Esguerra M, Jespers W, Oliveira A, Sallander J, Åqvist J, Gutiérrez-de-Terán H.

Methods Mol Biol. 2018;1705:23-44. doi: 10.1007/978-1-4939-7465-8_2.

PMID:
29188557
12.

Origin of the omnipotence of eukaryotic release factor 1.

Lind C, Oliveira A, Åqvist J.

Nat Commun. 2017 Nov 10;8(1):1425. doi: 10.1038/s41467-017-01757-0.

13.

Structure-Based Design of Potent and Selective Ligands at the Four Adenosine Receptors.

Jespers W, Oliveira A, Prieto-Díaz R, Majellaro M, Åqvist J, Sotelo E, Gutiérrez-de-Terán H.

Molecules. 2017 Nov 10;22(11). pii: E1945. doi: 10.3390/molecules22111945.

14.

Effect of Nitrogen Atom Substitution in A3 Adenosine Receptor Binding: N-(4,6-Diarylpyridin-2-yl)acetamides as Potent and Selective Antagonists.

Azuaje J, Jespers W, Yaziji V, Mallo A, Majellaro M, Caamaño O, Loza MI, Cadavid MI, Brea J, Åqvist J, Sotelo E, Gutiérrez-de-Terán H.

J Med Chem. 2017 Sep 14;60(17):7502-7511. doi: 10.1021/acs.jmedchem.7b00860. Epub 2017 Aug 21.

PMID:
28792759
15.

Cold Adaptation of Triosephosphate Isomerase.

Åqvist J.

Biochemistry. 2017 Aug 15;56(32):4169-4176. doi: 10.1021/acs.biochem.7b00523. Epub 2017 Aug 2.

PMID:
28731682
16.

The GPR139 reference agonists 1a and 7c, and tryptophan and phenylalanine share a common binding site.

Nøhr AC, Jespers W, Shehata MA, Floryan L, Isberg V, Andersen KB, Åqvist J, Gutiérrez-de-Terán H, Bräuner-Osborne H, Gloriam DE.

Sci Rep. 2017 Apr 25;7(1):1128. doi: 10.1038/s41598-017-01049-z.

17.

A close-up view of codon selection in eukaryotic initiation.

Lind C, Esguerra M, Åqvist J.

RNA Biol. 2017 Jul 3;14(7):815-819. doi: 10.1080/15476286.2017.1308998. Epub 2017 Mar 24.

18.

Probing the Time Dependency of Cyclooxygenase-1 Inhibitors by Computer Simulations.

Khan YS, Gutiérrez-de-Terán H, Åqvist J.

Biochemistry. 2017 Apr 4;56(13):1911-1920. doi: 10.1021/acs.biochem.6b01006. Epub 2017 Mar 23.

PMID:
28304156
19.

Entropy and Enzyme Catalysis.

Åqvist J, Kazemi M, Isaksen GV, Brandsdal BO.

Acc Chem Res. 2017 Feb 21;50(2):199-207. doi: 10.1021/acs.accounts.6b00321. Epub 2017 Feb 7.

20.

Thermodynamics of the Purine Nucleoside Phosphorylase Reaction Revealed by Computer Simulations.

Isaksen GV, Åqvist J, Brandsdal BO.

Biochemistry. 2017 Jan 10;56(1):306-312. doi: 10.1021/acs.biochem.6b00967. Epub 2016 Dec 27.

PMID:
27976868
21.

Aryl Sulfonamide Inhibitors of Insulin-Regulated Aminopeptidase Enhance Spine Density in Primary Hippocampal Neuron Cultures.

Diwakarla S, Nylander E, Grönbladh A, Vanga SR, Khan YS, Gutiérrez-de-Terán H, Sävmarker J, Ng L, Pham V, Lundbäck T, Jenmalm-Jensen A, Svensson R, Artursson P, Zelleroth S, Engen K, Rosenström U, Larhed M, Åqvist J, Chai SY, Hallberg M.

ACS Chem Neurosci. 2016 Oct 19;7(10):1383-1392. Epub 2016 Aug 8.

PMID:
27501164
22.

The Competing Mechanisms of Phosphate Monoester Dianion Hydrolysis.

Duarte F, Barrozo A, Åqvist J, Williams NH, Kamerlin SC.

J Am Chem Soc. 2016 Aug 24;138(33):10664-73. doi: 10.1021/jacs.6b06277. Epub 2016 Aug 15.

23.

Enzyme surface rigidity tunes the temperature dependence of catalytic rates.

Isaksen GV, Åqvist J, Brandsdal BO.

Proc Natl Acad Sci U S A. 2016 Jul 12;113(28):7822-7. doi: 10.1073/pnas.1605237113. Epub 2016 Jun 27.

24.

Principles of start codon recognition in eukaryotic translation initiation.

Lind C, Åqvist J.

Nucleic Acids Res. 2016 Sep 30;44(17):8425-32. doi: 10.1093/nar/gkw534. Epub 2016 Jun 8.

25.

Computer Simulations Reveal Substrate Specificity of Glycosidic Bond Cleavage in Native and Mutant Human Purine Nucleoside Phosphorylase.

Isaksen GV, Hopmann KH, Åqvist J, Brandsdal BO.

Biochemistry. 2016 Apr 12;55(14):2153-62. doi: 10.1021/acs.biochem.5b01347. Epub 2016 Mar 29.

PMID:
26985580
26.

Structural determinants of subtype selectivity and functional activity of angiotensin II receptors.

Sallander J, Wallinder C, Hallberg A, Åqvist J, Gutiérrez-de-Terán H.

Bioorg Med Chem Lett. 2016 Feb 15;26(4):1355-9. doi: 10.1016/j.bmcl.2015.10.084. Epub 2015 Oct 29.

PMID:
26810314
27.

Binding to and Inhibition of Insulin-Regulated Aminopeptidase by Macrocyclic Disulfides Enhances Spine Density.

Diwakarla S, Nylander E, Grönbladh A, Vanga SR, Khan YS, Gutiérrez-de-Terán H, Ng L, Pham V, Sävmarker J, Lundbäck T, Jenmalm-Jensen A, Andersson H, Engen K, Rosenström U, Larhed M, Åqvist J, Chai SY, Hallberg M.

Mol Pharmacol. 2016 Apr;89(4):413-24. doi: 10.1124/mol.115.102533. Epub 2016 Jan 14.

PMID:
26769413
28.

Enzyme catalysis by entropy without Circe effect.

Kazemi M, Himo F, Åqvist J.

Proc Natl Acad Sci U S A. 2016 Mar 1;113(9):2406-11. doi: 10.1073/pnas.1521020113. Epub 2016 Jan 11.

29.

Origin of the Enigmatic Stepwise Tight-Binding Inhibition of Cyclooxygenase-1.

Shamsudin Khan Y, Kazemi M, Gutiérrez-de-Terán H, Åqvist J.

Biochemistry. 2015 Dec 15;54(49):7283-91. doi: 10.1021/acs.biochem.5b01024. Epub 2015 Nov 20.

30.

Exceptionally large entropy contributions enable the high rates of GTP hydrolysis on the ribosome.

Åqvist J, Kamerlin SC.

Sci Rep. 2015 Oct 26;5:15817. doi: 10.1038/srep15817.

31.

Qgui: A high-throughput interface for automated setup and analysis of free energy calculations and empirical valence bond simulations in biological systems.

Isaksen GV, Andberg TA, Åqvist J, Brandsdal BO.

J Mol Graph Model. 2015 Jul;60:15-23. doi: 10.1016/j.jmgm.2015.05.007. Epub 2015 May 21.

PMID:
26080356
32.

Chemical reaction mechanisms in solution from brute force computational Arrhenius plots.

Kazemi M, Åqvist J.

Nat Commun. 2015 Jun 1;6:7293. doi: 10.1038/ncomms8293.

33.

Modeling the mechanisms of biological GTP hydrolysis.

Carvalho AT, Szeler K, Vavitsas K, Åqvist J, Kamerlin SC.

Arch Biochem Biophys. 2015 Sep 15;582:80-90. doi: 10.1016/j.abb.2015.02.027. Epub 2015 Feb 27. Review.

34.

Free energy calculations of A(2A) adenosine receptor mutation effects on agonist binding.

Keränen H, Åqvist J, Gutiérrez-de-Terán H.

Chem Commun (Camb). 2015 Feb 28;51(17):3522-5. doi: 10.1039/c4cc09517k.

PMID:
25633558
35.

Editorial preface.

Nilsson L, Åqvist J.

Biochim Biophys Acta. 2015 May;1850(5):859-860. doi: 10.1016/j.bbagen.2015.01.010. Epub 2015 Jan 20. No abstract available.

PMID:
25615536
36.

Computer-aided design of GPCR ligands.

Gutiérrez-de-Terán H, Keränen H, Azuaje J, Rodríguez D, Åqvist J, Sotelo E.

Methods Mol Biol. 2015;1272:271-91. doi: 10.1007/978-1-4939-2336-6_19.

PMID:
25563191
37.

The conformation of a catalytic loop is central to GTPase activity on the ribosome.

Åqvist J, Kamerlin SC.

Biochemistry. 2015 Jan 20;54(2):546-56. doi: 10.1021/bi501373g. Epub 2014 Dec 30.

PMID:
25515218
38.

Resolving apparent conflicts between theoretical and experimental models of phosphate monoester hydrolysis.

Duarte F, Åqvist J, Williams NH, Kamerlin SC.

J Am Chem Soc. 2015 Jan 28;137(3):1081-93. doi: 10.1021/ja5082712. Epub 2014 Nov 25.

39.

Why base tautomerization does not cause errors in mRNA decoding on the ribosome.

Satpati P, Åqvist J.

Nucleic Acids Res. 2014 Nov 10;42(20):12876-84. doi: 10.1093/nar/gku1044. Epub 2014 Oct 28.

40.

Structural and energetic effects of A2A adenosine receptor mutations on agonist and antagonist binding.

Keränen H, Gutiérrez-de-Terán H, Åqvist J.

PLoS One. 2014 Oct 6;9(10):e108492. doi: 10.1371/journal.pone.0108492. eCollection 2014.

41.

Protein surface softness is the origin of enzyme cold-adaptation of trypsin.

Isaksen GV, Åqvist J, Brandsdal BO.

PLoS Comput Biol. 2014 Aug 28;10(8):e1003813. doi: 10.1371/journal.pcbi.1003813. eCollection 2014 Aug.

42.

Energetic tuning by tRNA modifications ensures correct decoding of isoleucine and methionine on the ribosome.

Satpati P, Bauer P, Aqvist J.

Chemistry. 2014 Aug 11;20(33):10271-5. doi: 10.1002/chem.201404016. Epub 2014 Jul 17.

PMID:
25043149
43.

Binding site preorganization and ligand discrimination in the purine riboswitch.

Sund J, Lind C, Åqvist J.

J Phys Chem B. 2015 Jan 22;119(3):773-82. doi: 10.1021/jp5052358. Epub 2014 Jul 18.

PMID:
25014157
44.

Permeation redux: thermodynamics and kinetics of ion movement through potassium channels.

Horn R, Roux B, Åqvist J.

Biophys J. 2014 May 6;106(9):1859-63. doi: 10.1016/j.bpj.2014.03.039. Review.

45.

Toward an optimal docking and free energy calculation scheme in ligand design with application to COX-1 inhibitors.

Shamsudin Khan Y, Gutiérrez-de-Terán H, Boukharta L, Åqvist J.

J Chem Inf Model. 2014 May 27;54(5):1488-99. doi: 10.1021/ci500151f. Epub 2014 May 8.

PMID:
24786949
46.

Computational prediction of alanine scanning and ligand binding energetics in G-protein coupled receptors.

Boukharta L, Gutiérrez-de-Terán H, Aqvist J.

PLoS Comput Biol. 2014 Apr 17;10(4):e1003585. doi: 10.1371/journal.pcbi.1003585. eCollection 2014 Apr.

47.

Force field independent metal parameters using a nonbonded dummy model.

Duarte F, Bauer P, Barrozo A, Amrein BA, Purg M, Aqvist J, Kamerlin SC.

J Phys Chem B. 2014 Apr 24;118(16):4351-62. doi: 10.1021/jp501737x. Epub 2014 Apr 15.

48.

Structure-based energetics of mRNA decoding on the ribosome.

Satpati P, Sund J, Aqvist J.

Biochemistry. 2014 Mar 18;53(10):1714-22. doi: 10.1021/bi5000355. Epub 2014 Mar 5.

PMID:
24564511
49.

Codon-reading specificities of mitochondrial release factors and translation termination at non-standard stop codons.

Lind C, Sund J, Aqvist J.

Nat Commun. 2013;4:2940. doi: 10.1038/ncomms3940.

PMID:
24352605
50.

Mutagenesis and computational modeling of human G-protein-coupled receptor Y2 for neuropeptide Y and peptide YY.

Xu B, Fällmar H, Boukharta L, Pruner J, Lundell I, Mohell N, Gutiérrez-de-Terán H, Aqvist J, Larhammar D.

Biochemistry. 2013 Nov 12;52(45):7987-98. doi: 10.1021/bi400830c. Epub 2013 Oct 31.

PMID:
24111902

Supplemental Content

Loading ...
Support Center