| Year |
Citation |
Score |
| 2023 |
Oanca G, van der Ent F, Åqvist J. Efficient Empirical Valence Bond Simulations with GROMACS. Journal of Chemical Theory and Computation. 19: 6037-6045. PMID 37623818 DOI: 10.1021/acs.jctc.3c00714 |
0.313 |
|
| 2021 |
Vanga SR, Åqvist J, Hallberg A, Gutiérrez-de-Terán H. Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Benzopyran-Based Inhibitors. Frontiers in Molecular Biosciences. 8: 625274. PMID 33869280 DOI: 10.3389/fmolb.2021.625274 |
0.336 |
|
| 2021 |
Jespers W, Åqvist J, Gutiérrez-de-Terán H. Free Energy Calculations for Protein-Ligand Binding Prediction. Methods in Molecular Biology (Clifton, N.J.). 2266: 203-226. PMID 33759129 DOI: 10.1007/978-1-0716-1209-5_12 |
0.302 |
|
| 2020 |
Barlow N, Vanga SR, Sävmarker J, Sandström A, Burns P, Hallberg A, Åqvist J, Gutiérrez-de-Terán H, Hallberg M, Larhed M, Chai SY, Thompson PE. Macrocyclic peptidomimetics as inhibitors of insulin-regulated aminopeptidase (IRAP). Rsc Medicinal Chemistry. 11: 234-244. PMID 33479630 DOI: 10.1039/c9md00485h |
0.315 |
|
| 2020 |
Jespers W, Verdon G, Azuaje J, Majellaro M, Keränen H, García-Mera X, Congreve M, Deflorian F, de Graaf C, Zhukov A, Doré AS, Mason JS, Åqvist J, Cooke RM, Sotelo E, et al. X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A Adenosine Receptor Antagonists. Angewandte Chemie (International Ed. in English). PMID 32542862 DOI: 10.1002/Anie.202003788 |
0.419 |
|
| 2020 |
Sočan J, Purg M, Åqvist J. Computer simulations explain the anomalous temperature optimum in a cold-adapted enzyme. Nature Communications. 11: 2644. PMID 32457471 DOI: 10.1038/S41467-020-16341-2 |
0.347 |
|
| 2020 |
Engen K, Vanga SR, Lundbäck T, Agalo F, Konda V, Jensen AJ, Åqvist J, Gutiérrez-de-Terán H, Hallberg M, Larhed M, Rosenström U. Synthesis, Evaluation and Proposed Binding Pose of Substituted Spiro-Oxindole Dihydroquinazolinones as IRAP Inhibitors. Chemistryopen. 9: 325-337. PMID 32154052 DOI: 10.1002/Open.201900344 |
0.306 |
|
| 2019 |
Ge X, Oliveira A, Hjort K, Bergfors T, de Terán HG, Andersson DI, Sanyal S, Åqvist J. Inhibition of translation termination by small molecules targeting ribosomal release factors. Scientific Reports. 9: 15424. PMID 31659219 DOI: 10.1038/S41598-019-51977-1 |
0.329 |
|
| 2019 |
Kumar A, Åqvist J, Satpati P. Principles of tRNA Selection by Alanyl-tRNA Synthetase Based on the Critical G3·U70 Base Pair. Acs Omega. 4: 15539-15548. PMID 31572855 DOI: 10.1021/acsomega.9b01827 |
0.718 |
|
| 2019 |
Jespers W, Isaksen GV, Andberg TAH, Vasile S, van Veen A, Åqvist J, Brandsdal BO, Gutiérrez de Terán H. QresFEP: an automated protocol for the free energy calculation of protein mutations in Q. Journal of Chemical Theory and Computation. PMID 31436990 DOI: 10.1021/Acs.Jctc.9B00538 |
0.387 |
|
| 2019 |
Jespers W, Esguerra M, Åqvist J, Gutiérrez-de-Terán H. QligFEP: an automated workflow for small molecule free energy calculations in Q. Journal of Cheminformatics. 11: 26. PMID 30941533 DOI: 10.1186/S13321-019-0348-5 |
0.446 |
|
| 2019 |
Lind C, Esguerra M, Jespers W, Satpati P, Gutierrez-de-Terán H, Åqvist J. Free energy calculations of RNA interactions. Methods (San Diego, Calif.). PMID 30794905 DOI: 10.1016/J.Ymeth.2019.02.014 |
0.715 |
|
| 2019 |
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. A Series of Analogues to the ATR Prototype Antagonist C38 Allow Fine Tuning of the Previously Reported Antagonist Binding Mode. Chemistryopen. 8: 114-125. PMID 30697513 DOI: 10.1002/Open.201800282 |
0.363 |
|
| 2018 |
Vanga SR, Sävmarker J, Ng L, Larhed M, Hallberg M, Åqvist J, Hallberg A, Chai SY, Gutiérrez-de-Terán H. Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Aryl Sulfonamides. Acs Omega. 3: 4509-4521. PMID 30023895 DOI: 10.1021/acsomega.8b00595 |
0.301 |
|
| 2018 |
Kazemi M, Socan J, Himo F, Åqvist J. Mechanistic alternatives for peptide bond formation on the ribosome. Nucleic Acids Research. PMID 29746669 DOI: 10.1093/Nar/Gky367 |
0.364 |
|
| 2018 |
Sočan J, Kazemi M, Isaksen GV, Brandsdal BO, Åqvist J. Catalytic Adaptation of Psychrophilic Elastase. Biochemistry. PMID 29726678 DOI: 10.1021/Acs.Biochem.8B00078 |
0.341 |
|
| 2018 |
Xu B, Vasile S, Ostergaard S, Paulsson JF, Pruner J, Aqvist J, Wulff BS, Gutierrez-de-Teran H, Larhammar D. Binding mode of the peptide YY carboxyterminus to the human Y2 receptor. Molecular Pharmacology. PMID 29367257 DOI: 10.1124/Mol.117.110627 |
0.369 |
|
| 2018 |
Khan YS, Gutiérrez de Terán H, Åqvist J. Molecular mechanisms in the selectivity of non-steroidal anti-inflammatory drugs. Biochemistry. PMID 29345921 DOI: 10.1021/Acs.Biochem.7B01019 |
0.406 |
|
| 2018 |
Vasile S, Esguerra M, Jespers W, Oliveira A, Sallander J, Åqvist J, Gutiérrez-de-Terán H. Characterization of Ligand Binding to GPCRs Through Computational Methods. Methods in Molecular Biology (Clifton, N.J.). 1705: 23-44. PMID 29188557 DOI: 10.1007/978-1-4939-7465-8_2 |
0.362 |
|
| 2018 |
Bauer P, Barrozo A, Amrein BA, Purg M, Esguerra M, Wilson PB, Major DT, Aqvist J, Kamerlin SCL. Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations Softwarex. DOI: 10.1016/J.Softx.2017.12.001 |
0.329 |
|
| 2017 |
Lind C, Oliveira A, Åqvist J. Origin of the omnipotence of eukaryotic release factor 1. Nature Communications. 8: 1425. PMID 29127299 DOI: 10.1038/S41467-017-01757-0 |
0.416 |
|
| 2017 |
Jespers W, Oliveira A, Prieto-Díaz R, Majellaro M, Åqvist J, Sotelo E, Gutiérrez-de-Terán H. Structure-Based Design of Potent and Selective Ligands at the Four Adenosine Receptors. Molecules (Basel, Switzerland). 22. PMID 29125553 DOI: 10.3390/Molecules22111945 |
0.377 |
|
| 2017 |
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. Effect of Nitrogen Atom Substitution in A Adenosine Receptor Binding: N-(4,6-Diarylpyridin-2-yl)acetamides as Potent and Selective Antagonists. Journal of Medicinal Chemistry. 60: 7502-7511. PMID 28792759 DOI: 10.1021/Acs.Jmedchem.7B00860 |
0.362 |
|
| 2017 |
Åqvist J. Cold Adaptation of Triosephosphate Isomerase. Biochemistry. 56: 4169-4176. PMID 28731682 DOI: 10.1021/Acs.Biochem.7B00523 |
0.399 |
|
| 2017 |
Nøhr AC, Jespers W, Shehata MA, Floryan L, Isberg V, Andersen KB, Åqvist J, Gutiérrez-de-Terán H, Bräuner-Osborne H, Gloriam DE. The GPR139 reference agonists 1a and 7c, and tryptophan and phenylalanine share a common binding site. Scientific Reports. 7: 1128. PMID 28442765 DOI: 10.1038/S41598-017-01049-Z |
0.355 |
|
| 2017 |
Lind C, Esguerra M, Åqvist J. A close-up view of codon selection in eukaryotic initiation. Rna Biology. 0. PMID 28340329 DOI: 10.1080/15476286.2017.1308998 |
0.374 |
|
| 2017 |
Khan YS, Gutiérrez-de-Terán H, Aqvist J. Probing the time-dependency of cyclooxygenase-1 inhibitors by computer simulations. Biochemistry. PMID 28304156 DOI: 10.1021/Acs.Biochem.6B01006 |
0.424 |
|
| 2017 |
Åqvist J, Kazemi M, Isaksen GV, Brandsdal BO. Entropy and Enzyme Catalysis. Accounts of Chemical Research. 50: 199-207. PMID 28169522 DOI: 10.1021/Acs.Accounts.6B00321 |
0.425 |
|
| 2017 |
Isaksen GV, Åqvist J, Brandsdal BO. Thermodynamics of the Purine Nucleoside Phosphorylase Reaction Revealed by Computer Simulations. Biochemistry. 56: 306-312. PMID 27976868 DOI: 10.1021/Acs.Biochem.6B00967 |
0.417 |
|
| 2016 |
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, ... ... Åqvist J, et al. Aryl Sulfonamide Inhibitors of Insulin-Regulated Aminopeptidase Enhance Spine Density in Primary Hippocampal Neuron Cultures. Acs Chemical Neuroscience. PMID 27501164 DOI: 10.1021/Acschemneuro.6B00146 |
0.384 |
|
| 2016 |
Isaksen GV, Åqvist J, Brandsdal BO. Enzyme surface rigidity tunes the temperature dependence of catalytic rates. Proceedings of the National Academy of Sciences of the United States of America. 113: 7822-7. PMID 27354533 DOI: 10.1073/Pnas.1605237113 |
0.343 |
|
| 2016 |
Lind C, Åqvist J. Principles of start codon recognition in eukaryotic translation initiation. Nucleic Acids Research. PMID 27280974 DOI: 10.1093/Nar/Gkw534 |
0.416 |
|
| 2016 |
Isaksen GV, Hopmann KH, Åqvist J, Brandsdal BO. Computer Simulations Reveal Substrate Specificity of Glycosidic Bond Cleavage in Native and Mutant Human Purine Nucleoside Phosphorylase. Biochemistry. 55: 2153-62. PMID 26985580 DOI: 10.1021/Acs.Biochem.5B01347 |
0.423 |
|
| 2016 |
Sallander J, Wallinder C, Hallberg A, Åqvist J, Gutiérrez-de-Terán H. Structural determinants of subtype selectivity and functional activity of angiotensin II receptors. Bioorganic & Medicinal Chemistry Letters. 26: 1355-9. PMID 26810314 DOI: 10.1016/J.Bmcl.2015.10.084 |
0.313 |
|
| 2016 |
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, et al. Binding to and Inhibition of Insulin-Regulated Aminopeptidase by Macrocyclic Disulfides Enhances Spine Density. Molecular Pharmacology. 89: 413-24. PMID 26769413 DOI: 10.1124/Mol.115.102533 |
0.388 |
|
| 2016 |
Kazemi M, Himo F, Åqvist J. Enzyme catalysis by entropy without Circe effect. Proceedings of the National Academy of Sciences of the United States of America. 113: 2406-11. PMID 26755610 DOI: 10.1073/Pnas.1521020113 |
0.418 |
|
| 2016 |
Kazemi M, Himo F, Åqvist J. Peptide Release on the Ribosome Involves Substrate-Assisted Base Catalysis Acs Catalysis. 6: 8432-8439. DOI: 10.1021/Acscatal.6B02842 |
0.392 |
|
| 2016 |
Åqvist J, Kamerlin SCL. Conserved Motifs in Different Classes of GTPases Dictate their Specific Modes of Catalysis Acs Catalysis. 6: 1737-1743. DOI: 10.1021/Acscatal.5B02491 |
0.371 |
|
| 2015 |
Shamsudin Khan Y, Kazemi M, Gutiérrez-de-Terán H, Åqvist J. Origin of the Enigmatic Stepwise Tight-Binding Inhibition of Cyclooxygenase-1. Biochemistry. 54: 7283-91. PMID 26562384 DOI: 10.1021/Acs.Biochem.5B01024 |
0.439 |
|
| 2015 |
Åqvist J, Kamerlin SC. Exceptionally large entropy contributions enable the high rates of GTP hydrolysis on the ribosome. Scientific Reports. 5: 15817. PMID 26497916 DOI: 10.1038/Srep15817 |
0.342 |
|
| 2015 |
Isaksen GV, Andberg TA, Åqvist J, Brandsdal BO. Qgui: A high-throughput interface for automated setup and analysis of free energy calculations and empirical valence bond simulations in biological systems. Journal of Molecular Graphics & Modelling. 60: 15-23. PMID 26080356 DOI: 10.1016/J.Jmgm.2015.05.007 |
0.467 |
|
| 2015 |
Kazemi M, Åqvist J. Chemical reaction mechanisms in solution from brute force computational Arrhenius plots. Nature Communications. 6: 7293. PMID 26028237 DOI: 10.1038/Ncomms8293 |
0.396 |
|
| 2015 |
Keränen H, Åqvist J, Gutiérrez-de-Terán H. Free energy calculations of A(2A) adenosine receptor mutation effects on agonist binding. Chemical Communications (Cambridge, England). 51: 3522-5. PMID 25633558 DOI: 10.1039/C4Cc09517K |
0.359 |
|
| 2015 |
Gutiérrez-de-Terán H, Keränen H, Azuaje J, Rodríguez D, Åqvist J, Sotelo E. Computer-aided design of GPCR ligands. Methods in Molecular Biology (Clifton, N.J.). 1272: 271-91. PMID 25563191 DOI: 10.1007/978-1-4939-2336-6_19 |
0.301 |
|
| 2015 |
Åqvist J, Kamerlin SC. The conformation of a catalytic loop is central to GTPase activity on the ribosome. Biochemistry. 54: 546-56. PMID 25515218 DOI: 10.1021/Bi501373G |
0.405 |
|
| 2015 |
Duarte F, Åqvist J, Williams NH, Kamerlin SC. Resolving apparent conflicts between theoretical and experimental models of phosphate monoester hydrolysis. Journal of the American Chemical Society. 137: 1081-93. PMID 25423607 DOI: 10.1021/Ja5082712 |
0.359 |
|
| 2015 |
Sund J, Lind C, Åqvist J. Binding site preorganization and ligand discrimination in the purine riboswitch. The Journal of Physical Chemistry. B. 119: 773-82. PMID 25014157 DOI: 10.1021/Jp5052358 |
0.473 |
|
| 2014 |
Satpati P, Åqvist J. Why base tautomerization does not cause errors in mRNA decoding on the ribosome. Nucleic Acids Research. 42: 12876-84. PMID 25352546 DOI: 10.1093/Nar/Gku1044 |
0.699 |
|
| 2014 |
Keränen H, Gutiérrez-de-Terán H, Åqvist J. Structural and energetic effects of A2A adenosine receptor mutations on agonist and antagonist binding. Plos One. 9: e108492. PMID 25285959 DOI: 10.1371/Journal.Pone.0108492 |
0.43 |
|
| 2014 |
Isaksen GV, Åqvist J, Brandsdal BO. Protein surface softness is the origin of enzyme cold-adaptation of trypsin. Plos Computational Biology. 10: e1003813. PMID 25165981 DOI: 10.1371/Journal.Pcbi.1003813 |
0.396 |
|
| 2014 |
Satpati P, Bauer P, Aqvist J. Energetic tuning by tRNA modifications ensures correct decoding of isoleucine and methionine on the ribosome. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 10271-5. PMID 25043149 DOI: 10.1002/Chem.201404016 |
0.68 |
|
| 2014 |
Shamsudin Khan Y, Gutiérrez-de-Terán H, Boukharta L, Åqvist J. Toward an optimal docking and free energy calculation scheme in ligand design with application to COX-1 inhibitors. Journal of Chemical Information and Modeling. 54: 1488-99. PMID 24786949 DOI: 10.1021/Ci500151F |
0.451 |
|
| 2014 |
Boukharta L, Gutiérrez-de-Terán H, Aqvist J. Computational prediction of alanine scanning and ligand binding energetics in G-protein coupled receptors. Plos Computational Biology. 10: e1003585. PMID 24743773 DOI: 10.1371/Journal.Pcbi.1003585 |
0.466 |
|
| 2014 |
Satpati P, Sund J, Aqvist J. Structure-based energetics of mRNA decoding on the ribosome. Biochemistry. 53: 1714-22. PMID 24564511 DOI: 10.1021/Bi5000355 |
0.7 |
|
| 2013 |
Luzhkov V, Decroly E, Canard B, Selisko B, Åqvist J. Evaluation of Adamantane Derivatives as Inhibitors of Dengue Virus mRNA Cap Methyltransferase by Docking and Molecular Dynamics Simulations. Molecular Informatics. 32: 155-64. PMID 27481277 DOI: 10.1002/Minf.201200107 |
0.45 |
|
| 2013 |
Lind C, Sund J, Aqvist J. Codon-reading specificities of mitochondrial release factors and translation termination at non-standard stop codons. Nature Communications. 4: 2940. PMID 24352605 DOI: 10.1038/Ncomms3940 |
0.314 |
|
| 2013 |
Xu B, Fällmar H, Boukharta L, Pruner J, Lundell I, Mohell N, Gutiérrez-de-Terán H, Aqvist J, Larhammar D. Mutagenesis and computational modeling of human G-protein-coupled receptor Y2 for neuropeptide Y and peptide YY. Biochemistry. 52: 7987-98. PMID 24111902 DOI: 10.1021/Bi400830C |
0.337 |
|
| 2013 |
Wallin G, Kamerlin SC, Aqvist J. Energetics of activation of GTP hydrolysis on the ribosome. Nature Communications. 4: 1733. PMID 23591900 DOI: 10.1038/Ncomms2741 |
0.417 |
|
| 2012 |
Shaw JJ, Trobro S, He SL, Åqvist J, Green R. A Role for the 2' OH of peptidyl-tRNA substrate in peptide release on the ribosome revealed through RF-mediated rescue. Chemistry & Biology. 19: 983-93. PMID 22921065 DOI: 10.1016/J.Chembiol.2012.06.011 |
0.321 |
|
| 2012 |
Aqvist J, Lind C, Sund J, Wallin G. Bridging the gap between ribosome structure and biochemistry by mechanistic computations. Current Opinion in Structural Biology. 22: 815-23. PMID 22884263 DOI: 10.1016/J.Sbi.2012.07.008 |
0.404 |
|
| 2012 |
Mishra SK, Sund J, Åqvist J, Koča J. Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models. Journal of Computational Chemistry. 33: 2340-50. PMID 22847637 DOI: 10.1002/Jcc.23081 |
0.431 |
|
| 2012 |
Gutiérrez-de-Terán H, Aqvist J. Linear interaction energy: method and applications in drug design. Methods in Molecular Biology (Clifton, N.J.). 819: 305-23. PMID 22183545 DOI: 10.1007/978-1-61779-465-0_20 |
0.415 |
|
| 2011 |
Liljas A, Ehrenberg M, Åqvist J. Comment on "The mechanism for activation of GTP hydrolysis on the ribosome". Science (New York, N.Y.). 333: 37; author reply 37. PMID 21719661 DOI: 10.1126/Science.1202472 |
0.328 |
|
| 2011 |
DÃaz L, Bujons J, Delgado A, Gutiérrez-de-Terán H, Ã…qvist J. Computational prediction of structure-activity relationships for the binding of aminocyclitols to β-glucocerebrosidase. Journal of Chemical Information and Modeling. 51: 601-11. PMID 21384831 DOI: 10.1021/Ci100453A |
0.439 |
|
| 2010 |
Sund J, Andér M, Aqvist J. Principles of stop-codon reading on the ribosome. Nature. 465: 947-50. PMID 20512119 DOI: 10.1038/Nature09082 |
0.416 |
|
| 2010 |
Stary A, Wacker SJ, Boukharta L, Zachariae U, Karimi-Nejad Y, Aqvist J, Vriend G, de Groot BL. Toward a consensus model of the HERG potassium channel. Chemmedchem. 5: 455-67. PMID 20104563 DOI: 10.1002/Cmdc.200900461 |
0.322 |
|
| 2010 |
Wallin G, Aqvist J. The transition state for peptide bond formation reveals the ribosome as a water trap. Proceedings of the National Academy of Sciences of the United States of America. 107: 1888-93. PMID 20080677 DOI: 10.1073/Pnas.0914192107 |
0.382 |
|
| 2010 |
Varin T, Gutiérrez-de-Terán H, Castro M, Brea J, Fabis F, Dauphin F, Aqvist J, Lepailleur A, Perez P, Burgueño J, Vela JM, Loza MI, Rodrigo J. Phe369(7.38) at human 5-HT(7) receptors confers interspecies selectivity to antagonists and partial agonists. British Journal of Pharmacology. 159: 1069-81. PMID 19922537 DOI: 10.1111/J.1476-5381.2009.00481.X |
0.325 |
|
| 2009 |
Wallin G, Nervall M, Carlsson J, Åqvist J. Charges for Large Scale Binding Free Energy Calculations with the Linear Interaction Energy Method. Journal of Chemical Theory and Computation. 5: 380-95. PMID 26610112 DOI: 10.1021/Ct800404F |
0.416 |
|
| 2009 |
Trobro S, Aqvist J. Mechanism of the translation termination reaction on the ribosome. Biochemistry. 48: 11296-303. PMID 19883125 DOI: 10.1021/Bi9017297 |
0.415 |
|
| 2009 |
Carlsson J, Aqvist J. Absolute hydration entropies of alkali metal ions from molecular dynamics simulations. The Journal of Physical Chemistry. B. 113: 10255-60. PMID 19580304 DOI: 10.1021/Jp900818Z |
0.389 |
|
| 2009 |
Johansson DG, Wallin G, Sandberg A, Macao B, Aqvist J, Härd T. Protein autoproteolysis: conformational strain linked to the rate of peptide cleavage by the pH dependence of the N --> O acyl shift reaction. Journal of the American Chemical Society. 131: 9475-7. PMID 19534521 DOI: 10.1021/Ja9010817 |
0.342 |
|
| 2009 |
Andér M, Aqvist J. Does glutamine methylation affect the intrinsic conformation of the universally conserved GGQ motif in ribosomal release factors? Biochemistry. 48: 3483-9. PMID 19265422 DOI: 10.1021/Bi900117R |
0.332 |
|
| 2009 |
Johansson C, Boukharta L, Eriksson J, Aqvist J, Sundström L. Mutagenesis and homology modeling of the Tn21 integron integrase IntI1. Biochemistry. 48: 1743-53. PMID 19199791 DOI: 10.1021/Bi8020235 |
0.358 |
|
| 2008 |
Bjelic S, Brandsdal BO, Aqvist J. Cold adaptation of enzyme reaction rates. Biochemistry. 47: 10049-57. PMID 18759500 DOI: 10.1021/Bi801177K |
0.396 |
|
| 2008 |
Almlöf M, Kristensen EM, Siegbahn H, Aqvist J. Molecular dynamics study of heparin based coatings. Biomaterials. 29: 4463-9. PMID 18725169 DOI: 10.1016/J.Biomaterials.2008.08.002 |
0.329 |
|
| 2008 |
Carlsson J, Boukharta L, Aqvist J. 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. Journal of Medicinal Chemistry. 51: 2648-56. PMID 18410085 DOI: 10.1021/Jm7012198 |
0.427 |
|
| 2008 |
Nervall M, Hanspers P, Carlsson J, Boukharta L, Aqvist J. Predicting binding modes from free energy calculations. Journal of Medicinal Chemistry. 51: 2657-67. PMID 18410080 DOI: 10.1021/Jm701218J |
0.428 |
|
| 2008 |
Trobro S, Aqvist J. Role of ribosomal protein L27 in peptidyl transfer. Biochemistry. 47: 4898-906. PMID 18393533 DOI: 10.1021/Bi8001874 |
0.348 |
|
| 2008 |
Andér M, Luzhkov VB, Aqvist J. Ligand binding to the voltage-gated Kv1.5 potassium channel in the open state--docking and computer simulations of a homology model. Biophysical Journal. 94: 820-31. PMID 17905851 DOI: 10.1529/Biophysj.107.112045 |
0.438 |
|
| 2007 |
Almlöf M, Carlsson J, Åqvist J. Improving the Accuracy of the Linear Interaction Energy Method for Solvation Free Energies. Journal of Chemical Theory and Computation. 3: 2162-75. PMID 26636209 DOI: 10.1021/Ct700106B |
0.422 |
|
| 2007 |
Luzhkov VB, Selisko B, Nordqvist A, Peyrane F, Decroly E, Alvarez K, Karlen A, Canard B, Åqvist J. Virtual screening and bioassay study of novel inhibitors for dengue virus mRNA cap (nucleoside-2'O)-methyltransferase. Bioorganic & Medicinal Chemistry. 15: 7795-7802. PMID 17888664 DOI: 10.1016/J.Bmc.2007.08.049 |
0.338 |
|
| 2007 |
Trobro S, Aqvist J. A model for how ribosomal release factors induce peptidyl-tRNA cleavage in termination of protein synthesis. Molecular Cell. 27: 758-66. PMID 17803940 DOI: 10.1016/J.Molcel.2007.06.032 |
0.359 |
|
| 2007 |
Bjelic S, Nervall M, Gutiérrez-de-Terán H, Ersmark K, Hallberg A, Aqvist J. Computational inhibitor design against malaria plasmepsins. Cellular and Molecular Life Sciences : Cmls. 64: 2285-305. PMID 17585371 DOI: 10.1007/S00018-007-7102-2 |
0.394 |
|
| 2007 |
Henriksson LM, Unge T, Carlsson J, Aqvist J, Mowbray SL, Jones TA. Structures of Mycobacterium tuberculosis 1-deoxy-D-xylulose-5-phosphate reductoisomerase provide new insights into catalysis. The Journal of Biological Chemistry. 282: 19905-16. PMID 17491006 DOI: 10.1074/Jbc.M701935200 |
0.408 |
|
| 2007 |
Thomaeus A, Carlsson J, Aqvist J, Widersten M. Active site of epoxide hydrolases revisited: a noncanonical residue in potato StEH1 promotes both formation and breakdown of the alkylenzyme intermediate. Biochemistry. 46: 2466-79. PMID 17284015 DOI: 10.1021/Bi062052S |
0.347 |
|
| 2007 |
Warshel A, Sharma PK, Chu ZT, Aqvist J. Electrostatic contributions to binding of transition state analogues can be very different from the corresponding contributions to catalysis: phenolates binding to the oxyanion hole of ketosteroid isomerase. Biochemistry. 46: 1466-76. PMID 17279612 DOI: 10.1021/Bi061752U |
0.421 |
|
| 2007 |
Almlöf M, Andér M, Aqvist J. Energetics of codon-anticodon recognition on the small ribosomal subunit. Biochemistry. 46: 200-9. PMID 17198390 DOI: 10.1021/Bi061713I |
0.457 |
|
| 2006 |
Carlsson J, Aqvist J. Calculations of solute and solvent entropies from molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 8: 5385-95. PMID 17119645 DOI: 10.1039/B608486A |
0.462 |
|
| 2006 |
Gutiérrez-de-Terán H, Nervall M, Dunn BM, Clemente JC, Aqvist J. Computational analysis of plasmepsin IV bound to an allophenylnorstatine inhibitor. Febs Letters. 580: 5910-6. PMID 17045991 DOI: 10.1016/J.Febslet.2006.09.057 |
0.431 |
|
| 2006 |
Luzhkov VB, Almlöf M, Nervall M, Aqvist J. Computational study of the binding affinity and selectivity of the bacterial ammonium transporter AmtB. Biochemistry. 45: 10807-14. PMID 16953566 DOI: 10.1021/Bi0610799 |
0.452 |
|
| 2006 |
Gutiérrez-de-Terán H, Nervall M, Ersmark K, Liu P, Janka LK, Dunn B, Hallberg A, Aqvist J. Inhibitor binding to the plasmepsin IV aspartic protease from Plasmodium falciparum. Biochemistry. 45: 10529-41. PMID 16939205 DOI: 10.1021/Bi0609669 |
0.395 |
|
| 2006 |
Carlsson J, Andér M, Nervall M, Aqvist J. Continuum solvation models in the linear interaction energy method. The Journal of Physical Chemistry. B. 110: 12034-41. PMID 16800513 DOI: 10.1021/Jp056929T |
0.442 |
|
| 2006 |
Bjelic S, Aqvist J. Catalysis and linear free energy relationships in aspartic proteases. Biochemistry. 45: 7709-23. PMID 16784222 DOI: 10.1021/Bi060131Y |
0.435 |
|
| 2006 |
Trobro S, Aqvist J. Analysis of predictions for the catalytic mechanism of ribosomal peptidyl transfer. Biochemistry. 45: 7049-56. PMID 16752895 DOI: 10.1021/Bi0605383 |
0.388 |
|
| 2006 |
Brandsdal BO, Smalås AO, Aqvist J. Free energy calculations show that acidic P1 variants undergo large pKa shifts upon binding to trypsin. Proteins. 64: 740-8. PMID 16752417 DOI: 10.1002/Prot.20940 |
0.44 |
|
| 2006 |
Almlöf M, Aqvist J, Smalås AO, Brandsdal BO. Probing the effect of point mutations at protein-protein interfaces with free energy calculations. Biophysical Journal. 90: 433-42. PMID 16272444 DOI: 10.1529/Biophysj.105.073239 |
0.436 |
|
| 2005 |
Carlsson J, Aqvist J. Absolute and relative entropies from computer simulation with applications to ligand binding. The Journal of Physical Chemistry. B. 109: 6448-56. PMID 16851719 DOI: 10.1021/Jp046022F |
0.371 |
|
| 2005 |
Ersmark K, Nervall M, Hamelink E, Janka LK, Clemente JC, Dunn BM, Blackman MJ, Samuelsson B, Aqvist J, Hallberg A. Synthesis of malarial plasmepsin inhibitors and prediction of binding modes by molecular dynamics simulations. Journal of Medicinal Chemistry. 48: 6090-106. PMID 16162010 DOI: 10.1021/Jm050463L |
0.355 |
|
| 2005 |
Trobro S, Aqvist J. Mechanism of peptide bond synthesis on the ribosome. Proceedings of the National Academy of Sciences of the United States of America. 102: 12395-400. PMID 16116099 DOI: 10.1073/Pnas.0504043102 |
0.438 |
|
| 2005 |
Osterberg F, Aqvist J. Exploring blocker binding to a homology model of the open hERG K+ channel using docking and molecular dynamics methods. Febs Letters. 579: 2939-44. PMID 15893317 DOI: 10.1016/J.Febslet.2005.04.039 |
0.402 |
|
| 2005 |
Zavialov AV, Tischenko VM, Fooks LJ, Brandsdal BO, Aqvist J, Zav'yalov VP, Macintyre S, Knight SD. Resolving the energy paradox of chaperone/usher-mediated fibre assembly. The Biochemical Journal. 389: 685-94. PMID 15799718 DOI: 10.1042/Bj20050426 |
0.349 |
|
| 2004 |
Bjelic S, Aqvist J. Computational prediction of structure, substrate binding mode, mechanism, and rate for a malaria protease with a novel type of active site. Biochemistry. 43: 14521-8. PMID 15544322 DOI: 10.1021/Bi048252Q |
0.439 |
|
| 2004 |
Gutiérrez-de-Terán H, Pastor M, Centeno NB, Aqvist J, Sanz F. Comparative analysis of putative agonist-binding modes in the human A1 adenosine receptor. Chembiochem : a European Journal of Chemical Biology. 5: 841-9. PMID 15174168 DOI: 10.1002/Cbic.200300817 |
0.391 |
|
| 2004 |
Almlöf M, Brandsdal BO, Aqvist J. Binding affinity prediction with different force fields: examination of the linear interaction energy method. Journal of Computational Chemistry. 25: 1242-54. PMID 15139037 DOI: 10.1002/Jcc.20047 |
0.411 |
|
| 2004 |
Graffner-Nordberg M, Kolmodin K, Aqvist J, Queener SF, Hallberg A. Design, synthesis, and computational affinity prediction of ester soft drugs as inhibitors of dihydrofolate reductase from Pneumocystis carinii. European Journal of Pharmaceutical Sciences : Official Journal of the European Federation For Pharmaceutical Sciences. 22: 43-54. PMID 15113582 DOI: 10.1016/J.Ejps.2004.02.004 |
0.333 |
|
| 2004 |
Ersmark K, Feierberg I, Bjelic S, Hamelink E, Hackett F, Blackman MJ, Hultén J, Samuelsson B, Aqvist J, Hallberg A. Potent inhibitors of the Plasmodium falciparum enzymes plasmepsin I and II devoid of cathepsin D inhibitory activity. Journal of Medicinal Chemistry. 47: 110-22. PMID 14695825 DOI: 10.1021/Jm030933G |
0.373 |
|
| 2003 |
Brandsdal BO, Osterberg F, Almlöf M, Feierberg I, Luzhkov VB, Aqvist J. Free energy calculations and ligand binding. Advances in Protein Chemistry. 66: 123-58. PMID 14631818 DOI: 10.1016/S0065-3233(03)66004-3 |
0.456 |
|
| 2003 |
Luzhkov VB, Osterberg F, Aqvist J. Structure-activity relationship for extracellular block of K+ channels by tetraalkylammonium ions. Febs Letters. 554: 159-64. PMID 14596932 DOI: 10.1016/S0014-5793(03)01117-7 |
0.428 |
|
| 2003 |
Luzhkov VB, Nilsson J, Arhem P, Aqvist J. Computational modelling of the open-state Kv 1.5 ion channel block by bupivacaine. Biochimica Et Biophysica Acta. 1652: 35-51. PMID 14580995 DOI: 10.1016/J.Bbapap.2003.08.006 |
0.367 |
|
| 2003 |
Ersmark K, Feierberg I, Bjelic S, Hultén J, Samuelsson B, Aqvist J, Hallberg A. C2-symmetric inhibitors of Plasmodium falciparum plasmepsin II: synthesis and theoretical predictions. Bioorganic & Medicinal Chemistry. 11: 3723-33. PMID 12901917 DOI: 10.1016/S0968-0896(03)00339-0 |
0.431 |
|
| 2003 |
Feierberg I, Aqvist J. Computational Modeling of Enzymatic Keto-Enol Isomerization Reactions Cheminform. 34. DOI: 10.1007/S00214-002-0365-7 |
0.39 |
|
| 2002 |
Feierberg I, Aqvist J. The catalytic power of ketosteroid isomerase investigated by computer simulation. Biochemistry. 41: 15728-35. PMID 12501201 DOI: 10.1021/Bi026873I |
0.411 |
|
| 2002 |
Kolmodin K, Luzhkov VB, Aqvist J. Computational study of the influence of solvent on (16)O/(18)O equilibrium isotope effects in phosphate deprotonation reactions. Journal of the American Chemical Society. 124: 10130-5. PMID 12188677 DOI: 10.1021/Ja012669R |
0.314 |
|
| 2002 |
Aqvist J, Luzhkov VB, Brandsdal BO. Ligand binding affinities from MD simulations. Accounts of Chemical Research. 35: 358-65. PMID 12069620 DOI: 10.1021/Ar010014P |
0.463 |
|
| 2002 |
Luzhkov VB, Österberg F, Acharya P, Chattopadhyaya J, Åqvist J. Computational and NMR study of quaternary ammonium ion conformations in solution Phys. Chem. Chem. Phys.. 4: 4640-4647. DOI: 10.1039/B203526J |
0.398 |
|
| 2001 |
Aqvist J, Marelius J. The linear interaction energy method for predicting ligand binding free energies. Combinatorial Chemistry & High Throughput Screening. 4: 613-626. PMID 11812258 DOI: 10.2174/1386207013330661 |
0.417 |
|
| 2001 |
Luzhkov VB, Åqvist J. K(+)/Na(+) selectivity of the KcsA potassium channel from microscopic free energy perturbation calculations. Biochimica Et Biophysica Acta. 1548: 194-202. PMID 11513964 DOI: 10.1016/S0167-4838(01)00213-8 |
0.352 |
|
| 2001 |
Brandsdal BO, Aqvist J, Smalås AO. Computational analysis of binding of P1 variants to trypsin. Protein Science : a Publication of the Protein Society. 10: 1584-95. PMID 11468355 DOI: 10.1110/Ps.940101 |
0.479 |
|
| 2001 |
Marelius J, Ljungberg KB, Aqvist J. Sensitivity of an empirical affinity scoring function to changes in receptor-ligand complex conformations. European Journal of Pharmaceutical Sciences : Official Journal of the European Federation For Pharmaceutical Sciences. 14: 87-95. PMID 11457655 DOI: 10.1016/S0928-0987(01)00162-2 |
0.436 |
|
| 2001 |
Graffner-Nordberg M, Kolmodin K, Åqvist J, Queener SF, Hallberg A. Design, synthesis, computational prediction, and biological evaluation of ester soft drugs as inhibitors of dihydrofolate reductase from pneumocystis carinii Journal of Medicinal Chemistry. 44: 2391-2402. PMID 11448221 DOI: 10.1021/Jm010856U |
0.359 |
|
| 2001 |
Brandsdal BO, Smalås AO, Aqvist J. Electrostatic effects play a central role in cold adaptation of trypsin. Febs Letters. 499: 171-5. PMID 11418134 DOI: 10.1016/S0014-5793(01)02552-2 |
0.388 |
|
| 2001 |
Kolmodin K, Aqvist J. The catalytic mechanism of protein tyrosine phosphatases revisited. Febs Letters. 498: 208-13. PMID 11412859 DOI: 10.1016/S0014-5793(01)02479-6 |
0.379 |
|
| 2001 |
Luzhkov VB, Åqvist J. Mechanisms of tetraethylammonium ion block in the KcsA potassium channel. Febs Letters. 495: 191-196. PMID 11334890 DOI: 10.1016/S0014-5793(01)02381-X |
0.429 |
|
| 2001 |
Ljungberg KB, Marelius J, Musil D, Svensson P, Norden B, Åqvist J. Computational modelling of inhibitor binding to human thrombin European Journal of Pharmaceutical Sciences. 12: 441-446. DOI: 10.1016/S0928-0987(00)00185-8 |
0.455 |
|
| 2000 |
Graffner-Nordberg M, Marelius J, Ohlsson S, Persson A, Swedberg G, Andersson P, Andersson SE, Aqvist J, Hallberg A. Computational predictions of binding affinities to dihydrofolate reductase: synthesis and biological evaluation of methotrexate analogues. Journal of Medicinal Chemistry. 43: 3852-61. PMID 11052790 DOI: 10.1021/Jm0009639 |
0.426 |
|
| 2000 |
Luzhkov VB, Åqvist J. A computational study of ion binding and protonation states in the KcsA potassium channel Biochimica Et Biophysica Acta. 1481: 360-370. PMID 11018728 DOI: 10.1016/S0167-4838(00)00183-7 |
0.399 |
|
| 2000 |
Feierberg I, Luzhkov V, Aqvist J. Computer simulation of primary kinetic isotope effects in the proposed rate-limiting step of the glyoxalase I catalyzed reaction. The Journal of Biological Chemistry. 275: 22657-62. PMID 10801792 DOI: 10.1074/Jbc.M000726200 |
0.374 |
|
| 2000 |
Kolmodin K, Aqvist J. Prediction of a ligand-induced conformational change in the catalytic core of Cdc25A. Febs Letters. 465: 8-11. PMID 10620697 DOI: 10.1016/S0014-5793(99)01718-4 |
0.417 |
|
| 2000 |
Vagedes P, Rabenstein B, Åqvist J, Marelius J, Knapp E. The Deacylation Step of Acetylcholinesterase: Computer Simulation Studies Journal of the American Chemical Society. 122: 12254-12262. DOI: 10.1021/Ja0004581 |
0.411 |
|
| 1999 |
Aqvist J. Long-range electrostatic effects on peptide folding. Febs Letters. 457: 414-8. PMID 10471820 DOI: 10.1016/S0014-5793(99)01079-0 |
0.324 |
|
| 1999 |
Kolmodin K, Aqvist J. Computational modeling of the rate limiting step in low molecular weight protein tyrosine phosphatase. Febs Letters. 456: 301-5. PMID 10456328 DOI: 10.1016/S0014-5793(99)00974-6 |
0.411 |
|
| 1999 |
Kolmodin K, Nordlund P, Åqvist J. Mechanism of substrate dephosphorylation in low M(r) protein tyrosine phosphatase Proteins: Structure, Function and Genetics. 36: 370-379. PMID 10409830 DOI: 10.1002/(Sici)1097-0134(19990815)36:3<370::Aid-Prot11>3.0.Co;2-9 |
0.446 |
|
| 1999 |
Feierberg I, Cameron AD, Aqvist J. Energetics of the proposed rate-determining step of the glyoxalase I reaction. Febs Letters. 453: 90-4. PMID 10403382 DOI: 10.1016/S0014-5793(99)00703-6 |
0.401 |
|
| 1999 |
Aqvist J, Kolmodin K, Florian J, Warshel A. Mechanistic alternatives in phosphate monoester hydrolysis: what conclusions can be drawn from available experimental data? Chemistry & Biology. 6: R71-80. PMID 10074472 DOI: 10.1016/S1074-5521(99)89003-6 |
0.344 |
|
| 1999 |
Luzhkov V, Åqvist J. Free-energy perturbation calculations of binding and transition-state energies: hydrolysis of phenyl esters by β-cyclodextrin Chemical Physics Letters. 302: 267-272. DOI: 10.1016/S0009-2614(99)00109-8 |
0.447 |
|
| 1998 |
Marelius J, Graffner-Nordberg M, Hansson T, Hallberg A, Aqvist J. Computation of affinity and selectivity: binding of 2,4-diaminopteridine and 2,4-diaminoquinazoline inhibitors to dihydrofolate reductases. Journal of Computer-Aided Molecular Design. 12: 119-31. PMID 9690172 DOI: 10.1023/A:1007929626986 |
0.459 |
|
| 1998 |
Hansson T, Marelius J, Åqvist J. Journal of Computer-Aided Molecular Design. 12: 27-35. DOI: 10.1023/A:1007930623000 |
0.44 |
|
| 1998 |
Florian J, Aqvist J, Warshel A. On the reactivity of phosphate monoester dianions in aqueous solution: Bronsted linear free-energy relationships do not have an unique mechanistic interpretation [8] Journal of the American Chemical Society. 120: 11524-11525. DOI: 10.1021/Ja982698A |
0.313 |
|
| 1998 |
Luzhkov V, Åqvist J. Computer Simulation of Phenyl Ester Cleavage by β-Cyclodextrin in Solution Journal of the American Chemical Society. 120: 6131-6137. DOI: 10.1021/Ja973799W |
0.376 |
|
| 1998 |
Marelius J, Kolmodin K, Feierberg I, Åqvist J. Q: a molecular dynamics program for free energy calculations and empirical valence bond simulations in biomolecular systems Journal of Molecular Graphics and Modelling. 16: 213-225. DOI: 10.1016/S1093-3263(98)80006-5 |
0.458 |
|
| 1997 |
Hansson T, Nordlund P, Åqvist J. Energetics of nucleophile activation in a protein tyrosine phosphatase Journal of Molecular Biology. 265: 118-127. PMID 9020976 DOI: 10.1006/Jmbi.1996.0716 |
0.412 |
|
| 1996 |
Aqvist J, Fothergill M. Computer simulation of the triosephosphate isomerase catalyzed reaction. The Journal of Biological Chemistry. 271: 10010-6. PMID 8626554 DOI: 10.1074/Jbc.271.17.10010 |
0.426 |
|
| 1996 |
ÅQvist J. Calculation of absolute binding free energies for charged ligands and effects of long‐range electrostatic interactions Journal of Computational Chemistry. 17: 1587-1597. DOI: 10.1002/(Sici)1096-987X(19961115)17:14<1587::Aid-Jcc1>3.0.Co;2-H |
0.398 |
|
| 1995 |
Hansson T, Åqvist J. Estimation Of Binding Free Energies For Hiv Proteinase Inhibitors By Molecular Dynamics Simulations Protein Engineering. 8: 1137-1144. PMID 8819979 DOI: 10.1093/Protein/8.11.1137 |
0.368 |
|
| 1995 |
Aqvist J, Mowbray SL. Sugar recognition by a glucose/galactose receptor. Evaluation of binding energetics from molecular dynamics simulations. The Journal of Biological Chemistry. 270: 9978-81. PMID 7730381 DOI: 10.1074/Jbc.270.17.9978 |
0.386 |
|
| 1994 |
Åqvist J, Medina C, Samuelsson JE. A new method for predicting binding affinity in computer-aided drug design Protein Engineering, Design and Selection. 7: 385-391. PMID 8177887 DOI: 10.1093/Protein/7.3.385 |
0.427 |
|
| 1992 |
Åqvist J, Tapia O. A molecular model for the retinol binding protein-transthyretin complex Journal of Molecular Graphics. 10: 120-123. PMID 1637749 DOI: 10.1016/0263-7855(92)80065-L |
0.375 |
|
| 1992 |
Warshel A, Hwang JK, Aqvist J. Computer simulations of enzymatic reactions: examination of linear free-energy relationships and quantum-mechanical corrections in the initial proton-transfer step of carbonic anhydrase. Faraday Discussions. 225-38. PMID 1337846 DOI: 10.1039/Fd9929300225 |
0.414 |
|
| 1992 |
Aqvist J, Warshel A. Computer simulation of the initial proton transfer step in human carbonic anhydrase I. Journal of Molecular Biology. 224: 7-14. PMID 1312606 DOI: 10.1016/0022-2836(92)90572-2 |
0.415 |
|
| 1992 |
Åqvist J. Modelling of ion-ligand interactions in solutions and biomolecules Journal of Molecular Structure: Theochem. 256: 135-152. DOI: 10.1016/0166-1280(92)87163-T |
0.379 |
|
| 1992 |
Eisenman G, Alvarez O, Aqvist J. Free energy perturbation simulations of cation binding to valinomycin Journal of Inclusion Phenomena and Molecular Recognition in Chemistry. 12: 23-53. DOI: 10.1007/978-94-011-2532-1_3 |
0.437 |
|
| 1991 |
Aqvist J, Luecke H, Quiocho FA, Warshel A. Dipoles localized at helix termini of proteins stabilize charges. Proceedings of the National Academy of Sciences of the United States of America. 88: 2026-30. PMID 2000410 DOI: 10.1073/Pnas.88.5.2026 |
0.329 |
|
| 1991 |
Eisenman G, Aqvist J, Alvarez O. Free energies underlying ion binding and transport in protein channels: Free energy perturbation simulations of ion binding and selectivity for valinomycin Journal of the Chemical Society, Faraday Transactions. 87: 2099-2109. DOI: 10.1039/Ft9918702099 |
0.446 |
|
| 1989 |
Aqvist J, Warshel A. Calculations of free energy profiles for the staphylococcal nuclease catalyzed reaction. Biochemistry. 28: 4680-9. PMID 2765507 DOI: 10.1021/Bi00437A026 |
0.449 |
|
| 1989 |
Warshel A, Aqvist J, Creighton S. Enzymes work by solvation substitution rather than by desolvation. Proceedings of the National Academy of Sciences of the United States of America. 86: 5820-4. PMID 2762299 DOI: 10.1073/Pnas.86.15.5820 |
0.352 |
|
| 1989 |
Aqvist J, Warshel A. Energetics of ion permeation through membrane channels. Solvation of Na+ by gramicidin A. Biophysical Journal. 56: 171-82. PMID 2473789 DOI: 10.1016/S0006-3495(89)82662-1 |
0.328 |
|
| 1987 |
Horjales E, Aqvist J, Leijonmarck M, Tapia O. Aspects of model building applied to the C-terminal domain of the L12 protein from chloroplast ribosomes: a molecular dynamics study. Biochemical and Biophysical Research Communications. 148: 954-61. PMID 3689405 DOI: 10.1016/S0006-291X(87)80225-5 |
0.385 |
|
| 1986 |
Sandblom P, Åqvist J, Jones TA, Newcomer ME, van Gunsteren WF, Tapia O. Structural changes in retinol binding protein induced by retinol removal. A molecular dynamics study Biochemical and Biophysical Research Communications. 139: 564-570. PMID 3767978 DOI: 10.1016/S0006-291X(86)80028-6 |
0.357 |
|
| 1986 |
Åqvist J, Sandblom P, Jones TA, Newcomer ME, van Gunsteren WF, Tapia O. Molecular dynamics simulations of the holo and apo forms of retinol binding protein. Structural and dynamical changes induced by retinol removal Journal of Molecular Biology. 192: 593-603. PMID 3560228 DOI: 10.1016/0022-2836(86)90279-2 |
0.377 |
|
| 1986 |
Åqvist J. A simple way to calculate the axis of an α-helix Computers & Chemistry. 10: 97-99. DOI: 10.1016/0097-8485(86)80002-X |
0.325 |
|
| 1985 |
Aqvist J, van Gunsteren WF, Leijonmarck M, Tapia O. A molecular dynamics study of the C-terminal fragment of the L7/L12 ribosomal protein. Secondary structure motion in a 150 picosecond trajectory. Journal of Molecular Biology. 183: 461-77. PMID 3894675 DOI: 10.1016/0022-2836(85)90014-2 |
0.314 |
|
| 1984 |
Newcomer ME, Jones TA, Aqvist J, Sundelin J, Eriksson U, Rask L, Peterson PA. The three-dimensional structure of retinol-binding protein. The Embo Journal. 3: 1451-1454. DOI: 10.1002/J.1460-2075.1984.Tb01995.X |
0.331 |
|
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