| Year |
Citation |
Score |
| 2024 |
Gartan P, Khorsand F, Mizar P, Vahokovski JI, Cervantes LF, Haug BE, Brenk R, Brooks CL, Reuter N. Investigating Polypharmacology through Targeting Known Human Neutrophil Elastase Inhibitors to Proteinase 3. Journal of Chemical Information and Modeling. PMID 38276895 DOI: 10.1021/acs.jcim.3c01949 |
0.377 |
|
| 2022 |
Tubiana T, Sillitoe I, Orengo C, Reuter N. Dissecting peripheral protein-membrane interfaces. Plos Computational Biology. 18: e1010346. PMID 36516231 DOI: 10.1371/journal.pcbi.1010346 |
0.343 |
|
| 2022 |
Moutoussamy EE, Khan HM, Roberts MF, Gershenson A, Chipot C, Reuter N. Standard Binding Free Energy and Membrane Desorption Mechanism for a Phospholipase C. Journal of Chemical Information and Modeling. PMID 35343689 DOI: 10.1021/acs.jcim.1c01543 |
0.613 |
|
| 2020 |
Abboud A, Bédoucha P, Byška J, Arnesen T, Reuter N. Dynamics-function relationship in the catalytic domains of N-terminal acetyltransferases. Computational and Structural Biotechnology Journal. 18: 532-547. PMID 32206212 DOI: 10.1016/J.Csbj.2020.02.017 |
0.357 |
|
| 2020 |
Khan HM, Telles de Souza PC, Thallmair S, Barnoud J, De Vries AH, Marrink SJ, Reuter N. Capturing choline-aromatics cation-π interactions in the MARTINI force field. Journal of Chemical Theory and Computation. PMID 32096995 DOI: 10.1021/Acs.Jctc.9B01194 |
0.465 |
|
| 2020 |
Dobrovolska O, Brilkov M, Madeleine N, Ødegård-Fougner Ø, Strømland Ø, Martin SR, De Marco V, Christodoulou E, Teigen K, Isaksson J, Underhaug J, Reuter N, Aalen RB, Aasland R, Halskau Ø. The Arabidopsis (ASHH2) CW domain binds monomethylated K4 of the histone H3 tail through conformational selection. The Febs Journal. PMID 32083791 DOI: 10.1111/Febs.15256 |
0.341 |
|
| 2020 |
Bedoucha P, Reuter N, Hauser H, Byška J. Visual exploration of large normal mode spaces to study protein flexibility Computers & Graphics. 90: 73-83. DOI: 10.1016/J.Cag.2020.05.025 |
0.322 |
|
| 2019 |
Waheed Q, Khan HM, He T, Roberts MF, Gershenson A, Reuter N. Interfacial Aromatics Mediating Cation-Π Interactions with Choline Containing Lipids Can Contribute As Much To Peripheral Protein Affinity for Membranes as Aromatics Inserted Below the Phosphates. The Journal of Physical Chemistry Letters. PMID 31246477 DOI: 10.1021/Acs.Jpclett.9B01639 |
0.441 |
|
| 2019 |
Maximova K, Reuter N, Trylska J. Peptidomimetic inhibitors targeting the membrane-binding site of the neutrophil proteinase 3. Biochimica Et Biophysica Acta. Biomembranes. 1861: 1502-1509. PMID 31229588 DOI: 10.1016/J.Bbamem.2019.06.009 |
0.397 |
|
| 2018 |
Khan HM, MacKerell AD, Reuter N. Cation-π interactions between methylated ammonium groups and tryptophan in the CHARMM36 additive force field. Journal of Chemical Theory and Computation. PMID 30562013 DOI: 10.1021/Acs.Jctc.8B00839 |
0.399 |
|
| 2018 |
Roberts MF, Khan HM, Goldstein R, Reuter N, Gershenson A. Search and Subvert: Minimalist Bacterial Phosphatidylinositol-Specific Phospholipase C Enzymes. Chemical Reviews. PMID 30148347 DOI: 10.1021/Acs.Chemrev.8B00208 |
0.465 |
|
| 2018 |
Fuglebakk E, Reuter N. A model for hydrophobic protrusions on peripheral membrane proteins. Plos Computational Biology. 14: e1006325. PMID 30048443 DOI: 10.1371/Journal.Pcbi.1006325 |
0.43 |
|
| 2018 |
Waheed Q, Reuter N. Investigating the Membrane Association of the Human N-Terminal Acetyltransferase 60 (hNaa60) Biophysical Journal. 114. DOI: 10.1016/J.Bpj.2017.11.3772 |
0.301 |
|
| 2017 |
Tiwari SP, Reuter N. Conservation of intrinsic dynamics in proteins-what have computational models taught us? Current Opinion in Structural Biology. 50: 75-81. PMID 29287233 DOI: 10.1016/J.Sbi.2017.12.001 |
0.367 |
|
| 2017 |
Maximova K, Venken T, Reuter N, Trylska J. d-Peptides as inhibitors of PR3-membrane interactions. Biochimica Et Biophysica Acta. PMID 29132840 DOI: 10.1016/J.Bbamem.2017.11.001 |
0.386 |
|
| 2017 |
Venken T, Schillinger AS, Fuglebakk E, Reuter N. Interactions stabilizing the C-terminal helix of human phospholipid scramblase 1 in lipid bilayers: A computational study. Biochimica Et Biophysica Acta. PMID 28372945 DOI: 10.1016/J.Bbamem.2017.03.019 |
0.393 |
|
| 2017 |
Aksnes H, Goris M, Strømland Ø, Drazic A, Waheed Q, Reuter N, Arnesen T. Molecular determinants of the N-terminal acetyltransferase Naa60 anchoring to the Golgi membrane. The Journal of Biological Chemistry. 292: 6821-6837. PMID 28196861 DOI: 10.1074/Jbc.M116.770362 |
0.435 |
|
| 2017 |
Khan HM, Grauffel C, Broer R, MacKerell AD, Havenith RWA, Reuter N. Improved CHARMM Additive Force Field Parameters to Accurately Model Tyrosine-Choline Cation-π Interactions Biophysical Journal. 112. DOI: 10.1016/J.Bpj.2016.11.975 |
0.389 |
|
| 2016 |
Khan HM, Grauffel C, Broer R, MacKerell AD, Havenith RW, Reuter N. Improving the force field description of tyrosine-choline cation-π interactions: QM investigation of phenol-N(Me)4+ interactions. Journal of Chemical Theory and Computation. PMID 27682345 DOI: 10.1021/Acs.Jctc.6B00654 |
0.394 |
|
| 2016 |
Khan HM, He T, Fuglebakk E, Grauffel C, Yang B, Roberts MF, Gershenson A, Reuter N. A Role for Weak Electrostatic Interactions in Peripheral Membrane Protein Binding. Biophysical Journal. 110: 1367-78. PMID 27028646 DOI: 10.1016/J.Bpj.2016.02.020 |
0.468 |
|
| 2016 |
Tiwari SP, Reuter N. Similarity in Shape Dictates Signature Intrinsic Dynamics Despite No Functional Conservation in TIM Barrel Enzymes. Plos Computational Biology. 12: e1004834. PMID 27015412 DOI: 10.1371/Journal.Pcbi.1004834 |
0.344 |
|
| 2016 |
Martin KR, Kantari-Mimoun C, Yin M, Pederzoli-Ribeil M, Angelot-Delettre F, Ceroi A, Grauffel C, Benhamou M, Reuter N, Saas P, Frachet P, Boulanger CM, Witko-Sarsat V. Proteinase 3 Is a Phosphatidylserine-binding Protein That Affects the Production and Function of Microvesicles. The Journal of Biological Chemistry. 291: 10476-89. PMID 26961880 DOI: 10.1074/Jbc.M115.698639 |
0.396 |
|
| 2016 |
Venken T, Schillinger A, Fuglebakk E, Reuter N. Investigating the Interaction of the Putative Transmembrane Domain of Human Phospholipid Scramblase with Lipid Bilayers using Molecular Dynamics Simulations Biophysical Journal. 110. DOI: 10.1016/J.Bpj.2015.11.494 |
0.421 |
|
| 2015 |
Chon NL, Osterberg JR, Henderson J, Khan HM, Reuter N, Knight JD, Lin H. Membrane Docking of the Synaptotagmin 7 C2A Domain: Computation Reveals Interplay between Electrostatic and Hydrophobic Contributions. Biochemistry. 54: 5696-711. PMID 26333120 DOI: 10.1021/Acs.Biochem.5B00422 |
0.48 |
|
| 2015 |
Yang B, Pu M, Khan HM, Friedman L, Reuter N, Roberts MF, Gershenson A. Quantifying transient interactions between Bacillus phosphatidylinositol-specific phospholipase-C and phosphatidylcholine-rich vesicles. Journal of the American Chemical Society. 137: 14-7. PMID 25517221 DOI: 10.1021/Ja508631N |
0.305 |
|
| 2015 |
Fuglebakk E, Tiwari SP, Reuter N. Comparing the intrinsic dynamics of multiple protein structures using elastic network models. Biochimica Et Biophysica Acta. 1850: 911-922. PMID 25267310 DOI: 10.1016/J.Bbagen.2014.09.021 |
0.35 |
|
| 2015 |
He T, Khan HM, Grauffel C, Reuter N, Gershenson A, Roberts MF. Identifying the Choline-Cation Tyrosine-PI Interactions of an Amphitropic Protein Biophysical Journal. 108: 256a. DOI: 10.1016/J.Bpj.2014.11.1414 |
0.445 |
|
| 2015 |
Khan HM, Grauffel C, Roberts MF, Gershenson A, Reuter N. Interplay between Electrostatics and Cation-PI Interactions Governs the Specific Membrane Binding of Phosphatidylinositol-Specific Phospholipase-C Biophysical Journal. 108: 248a. DOI: 10.1016/J.Bpj.2014.11.1374 |
0.449 |
|
| 2015 |
Chon NL, Henderson J, Ryan Osterberg J, Khan H, Reuter N, Knight J, Lin H. Membrane Association of Synaptotagmin 7 C2A Domain by Molecular Dynamics Simulations Biophysical Journal. 108: 248a. DOI: 10.1016/J.Bpj.2014.11.1373 |
0.51 |
|
| 2014 |
Tiwari SP, Fuglebakk E, Hollup SM, Skjærven L, Cragnolini T, Grindhaug SH, Tekle KM, Reuter N. WEBnm@ v2.0: Web server and services for comparing protein flexibility. Bmc Bioinformatics. 15: 427. PMID 25547242 DOI: 10.1186/S12859-014-0427-6 |
0.333 |
|
| 2014 |
Perica T, Kondo Y, Tiwari SP, McLaughlin SH, Kemplen KR, Zhang X, Steward A, Reuter N, Clarke J, Teichmann SA. Evolution of oligomeric state through allosteric pathways that mimic ligand binding. Science (New York, N.Y.). 346: 1254346. PMID 25525255 DOI: 10.1126/Science.1254346 |
0.351 |
|
| 2014 |
Budnjo A, Narawane S, Grauffel C, Schillinger AS, Fossen T, Reuter N, Haug BE. Reversible ketomethylene-based inhibitors of human neutrophil proteinase 3. Journal of Medicinal Chemistry. 57: 9396-408. PMID 25365140 DOI: 10.1021/Jm500782S |
0.312 |
|
| 2014 |
Schillinger AS, Grauffel C, Khan HM, Halskau O, Reuter N. Two homologous neutrophil serine proteases bind to POPC vesicles with different affinities: When aromatic amino acids matter. Biochimica Et Biophysica Acta. 1838: 3191-202. PMID 25218402 DOI: 10.1016/J.Bbamem.2014.09.003 |
0.45 |
|
| 2014 |
Tiwari SP, Perica T, Kondo Y, McLaughlin S, Steward A, Clarke J, Teichmann SA, Reuter N. Studying the Role of Protein Flexibility in Allosteric and Evolutionary Changes as Seen in PyrR Protein Family Biophysical Journal. 106: 466a. DOI: 10.1016/J.Bpj.2013.11.2639 |
0.343 |
|
| 2014 |
Fuglebakk E, Reuter N, Hinsen K. Benchmarking Collective Motion Predictions of Elastic Network Models Biophysical Journal. 106. DOI: 10.1016/J.Bpj.2013.11.2618 |
0.363 |
|
| 2013 |
Fuglebakk E, Reuter N, Hinsen K. Evaluation of Protein Elastic Network Models Based on an Analysis of Collective Motions. Journal of Chemical Theory and Computation. 9: 5618-28. PMID 26592296 DOI: 10.1021/Ct400399X |
0.313 |
|
| 2013 |
Parulek J, Turkay C, Reuter N, Viola I. Visual cavity analysis in molecular simulations. Bmc Bioinformatics. 14: S4. PMID 24564409 DOI: 10.1186/1471-2105-14-S19-S4 |
0.338 |
|
| 2013 |
Grauffel C, Yang B, He T, Roberts MF, Gershenson A, Reuter N. Cation-π interactions as lipid-specific anchors for phosphatidylinositol-specific phospholipase C. Journal of the American Chemical Society. 135: 5740-50. PMID 23506313 DOI: 10.1021/Ja312656V |
0.435 |
|
| 2013 |
Cheng J, Karri S, Grauffel C, Wang F, Reuter N, Roberts MF, Wintrode PL, Gershenson A. Does changing the predicted dynamics of a phospholipase C alter activity and membrane binding? Biophysical Journal. 104: 185-95. PMID 23332071 DOI: 10.1016/J.Bpj.2012.11.015 |
0.398 |
|
| 2013 |
Romanowska J, Reuter N, Trylska J. Comparing aminoglycoside binding sites in bacterial ribosomal RNA and aminoglycoside modifying enzymes. Proteins. 81: 63-80. PMID 22907688 DOI: 10.1002/Prot.24163 |
0.354 |
|
| 2013 |
Pederzoli-Ribeil M, Angelot F, Millet A, Kantari C, Reuter N, Mouthon L, Frachet P, Saas P, Witko-Sarsat V. Proteinase 3 (PR3) is a phosphatidylserine-binding protein that can bind microparticles: Relevance in the context of granulomatosis with polyangiitis (GPA) Presse Medicale. 42: 652. DOI: 10.1016/J.Lpm.2013.02.006 |
0.343 |
|
| 2013 |
Grauffel C, He T, Yang B, Wintrode PL, Gershenson A, Roberts MF, Reuter N. Cation-PI Interactions as Specific Anchors for B. Thurigiensis Phosphoinositol-Specific Phospholipase-C Binding to Phosphatidylcholine Bilayer Biophysical Journal. 104: 536a. DOI: 10.1016/J.Bpj.2012.11.2969 |
0.436 |
|
| 2013 |
He T, Yang B, Grauffel C, Reuter N, Gershenson A, Roberts MF. Probing for π-Cation Interactions in the Binding of B. Thuringiensis Phosphatidylinositol-Specific Phospholipase C Phosphatidylcholine-Rich Vesicles Biophysical Journal. 104: 363a-364a. DOI: 10.1016/J.Bpj.2012.11.2018 |
0.4 |
|
| 2013 |
Fuglebakk E, Tiwari S, Hollup SM, Skjaerven L, Cragnolini T, Tekle K, Grindhaug SH, Reuter N. Comparing Normal Modes of Protein Structures using Webnm@ 2.0 Biophysical Journal. 104. DOI: 10.1016/J.Bpj.2012.11.1285 |
0.32 |
|
| 2012 |
Grauffel C, Abboud A, Liszczak G, Marmorstein R, Arnesen T, Reuter N. Specificity and versatility of substrate binding sites in four catalytic domains of human N-terminal acetyltransferases. Plos One. 7: e52642. PMID 23285125 DOI: 10.1371/Journal.Pone.0052642 |
0.401 |
|
| 2012 |
Fuglebakk E, Echave J, Reuter N. Measuring and comparing structural fluctuation patterns in large protein datasets. Bioinformatics (Oxford, England). 28: 2431-40. PMID 22796957 DOI: 10.1093/Bioinformatics/Bts445 |
0.355 |
|
| 2012 |
Skjaerven L, Muga A, Reuter N, Martinez A. A dynamic model of long-range conformational adaptations triggered by nucleotide binding in GroEL-GroES. Proteins. 80: 2333-46. PMID 22576372 DOI: 10.1002/Prot.24113 |
0.408 |
|
| 2012 |
Grauffel C, He T, Yang B, Guo S, Wintrode PL, Gershenson A, Roberts MF, Reuter N. Anchoring of PI-PLC to DMPC Bilayers Involves Specific Cation-PI Interactions Biophysical Journal. 102: 78a-79a. DOI: 10.1016/J.Bpj.2011.11.455 |
0.466 |
|
| 2012 |
Schillinger A, Grauffel C, Halskau O, Reuter N. PR3 Interacts Directly to Lipid Bilayers: Evidence from MD Simulations and SPR Experiments Biophysical Journal. 102: 497. DOI: 10.1016/J.Bpj.2011.11.2720 |
0.458 |
|
| 2011 |
Skjaerven L, Reuter N, Martinez A. Dynamics, flexibility and ligand-induced conformational changes in biological macromolecules: a computational approach. Future Medicinal Chemistry. 3: 2079-100. PMID 22098354 DOI: 10.4155/Fmc.11.159 |
0.382 |
|
| 2011 |
Kantari C, Millet A, Gabillet J, Hajjar E, Broemstrup T, Pluta P, Reuter N, Witko-Sarsat V. Molecular analysis of the membrane insertion domain of proteinase 3, the Wegener's autoantigen, in RBL cells: implication for its pathogenic activity. Journal of Leukocyte Biology. 90: 941-50. PMID 21821719 DOI: 10.1189/Jlb.1210695 |
0.361 |
|
| 2011 |
Skjaerven L, Grant B, Muga A, Teigen K, McCammon JA, Reuter N, Martinez A. Conformational sampling and nucleotide-dependent transitions of the GroEL subunit probed by unbiased molecular dynamics simulations Plos Computational Biology. 7. PMID 21423709 DOI: 10.1371/Journal.Pcbi.1002004 |
0.506 |
|
| 2011 |
Hollup SM, Fuglebakk E, Taylor WR, Reuter N. Exploring the factors determining the dynamics of different protein folds. Protein Science : a Publication of the Protein Society. 20: 197-209. PMID 21086444 DOI: 10.1002/Pro.558 |
0.351 |
|
| 2011 |
Skjaerven L, Martinez A, Reuter N. Principal component and normal mode analysis of proteins; a quantitative comparison using the GroEL subunit. Proteins. 79: 232-43. PMID 21058295 DOI: 10.1002/Prot.22875 |
0.374 |
|
| 2010 |
Broemstrup T, Reuter N. Molecular dynamics simulations of mixed acidic/zwitterionic phospholipid bilayers. Biophysical Journal. 99: 825-33. PMID 20682260 DOI: 10.1016/J.Bpj.2010.04.064 |
0.4 |
|
| 2010 |
Broemstrup T, Reuter N. How does proteinase 3 interact with lipid bilayers? Physical Chemistry Chemical Physics : Pccp. 12: 7487-96. PMID 20532386 DOI: 10.1039/B924117E |
0.405 |
|
| 2010 |
Hajjar E, Broemstrup T, Kantari C, Witko-Sarsat V, Reuter N. Structures of human proteinase 3 and neutrophil elastase--so similar yet so different. The Febs Journal. 277: 2238-54. PMID 20423453 DOI: 10.1111/J.1742-4658.2010.07659.X |
0.405 |
|
| 2010 |
Broemstrup T, Reuter N. The Functional Role of Membrane Bound Proteinase 3 Biophysical Journal. 98. DOI: 10.1016/J.Bpj.2009.12.3086 |
0.433 |
|
| 2009 |
Hajjar E, Dejaegere A, Reuter N. Challenges in pKa predictions for proteins: the case of Asp213 in human proteinase 3. The Journal of Physical Chemistry. A. 113: 11783-92. PMID 19780520 DOI: 10.1021/Jp902930U |
0.655 |
|
| 2009 |
Skjaerven L, Hollup SM, Reuter N. Normal mode analysis for proteins Journal of Molecular Structure-Theochem. 898: 42-48. DOI: 10.1016/J.Theochem.2008.09.024 |
0.37 |
|
| 2008 |
Hajjar E, Mihajlovic M, Witko-Sarsat V, Lazaridis T, Reuter N. Computational prediction of the binding site of proteinase 3 to the plasma membrane. Proteins. 71: 1655-69. PMID 18076025 DOI: 10.1002/Prot.21853 |
0.641 |
|
| 2007 |
Hajjar E, Korkmaz B, Reuter N. Differences in the substrate binding sites of murine and human proteinase 3 and neutrophil elastase. Febs Letters. 581: 5685-90. PMID 18023421 DOI: 10.1016/J.Febslet.2007.11.029 |
0.372 |
|
| 2007 |
Daae Lampe O, Viola I, Reuter N, Hauser H. Two-level approach to efficient visualization of protein dynamics. Ieee Transactions On Visualization and Computer Graphics. 13: 1616-23. PMID 17968117 DOI: 10.1109/Tvcg.2007.70517 |
0.334 |
|
| 2007 |
Skjaerven L, Jonassen I, Reuter N. TMM@: a web application for the analysis of transmembrane helix mobility. Bmc Bioinformatics. 8: 232. PMID 17601351 DOI: 10.1186/1471-2105-8-232 |
0.346 |
|
| 2006 |
Korkmaz B, Hajjar E, Kalupov T, Reuter N, Brillard-Bourdet M, Moreau T, Juliano L, Gauthier F. Influence of charge distribution at the active site surface on the substrate specificity of human neutrophil protease 3 and elastase. A kinetic and molecular modeling analysis. The Journal of Biological Chemistry. 282: 1989-97. PMID 17088257 DOI: 10.1074/Jbc.M608700200 |
0.354 |
|
| 2006 |
Brillard-Bourdet M, Hamdaoui A, Hajjar E, Boudier C, Reuter N, Ehret-Sabatier L, Bieth JG, Gauthier F. A novel locust (Schistocerca gregaria) serine protease inhibitor with a high affinity for neutrophil elastase. The Biochemical Journal. 400: 467-76. PMID 16839309 DOI: 10.1042/Bj20060437 |
0.322 |
|
| 2006 |
Rastogi S, Reuter N, Liberles DA. Evaluation of models for the evolution of protein sequences and functions under structural constraint. Biophysical Chemistry. 124: 134-44. PMID 16837122 DOI: 10.1016/J.Bpc.2006.06.008 |
0.354 |
|
| 2006 |
Hajjar E, Korkmaz B, Gauthier F, Brandsdal BO, Witko-Sarsat V, Reuter N. Inspection of the binding sites of proteinase3 for the design of a highly specific substrate. Journal of Medicinal Chemistry. 49: 1248-60. PMID 16480262 DOI: 10.1021/Jm051018T |
0.344 |
|
| 2005 |
Hinsen K, Reuter N, Navaza J, Stokes DL, Lacapère JJ. Normal mode-based fitting of atomic structure into electron density maps: application to sarcoplasmic reticulum Ca-ATPase. Biophysical Journal. 88: 818-27. PMID 15542555 DOI: 10.1529/Biophysj.104.050716 |
0.316 |
|
| 2003 |
Reuter N, Hinsen K, Lacapère JJ. Transconformations of the SERCA1 Ca-ATPase: a normal mode study. Biophysical Journal. 85: 2186-97. PMID 14507684 DOI: 10.1016/S0006-3495(03)74644-X |
0.343 |
|
| 2002 |
Schöneboom JC, Lin H, Reuter N, Thiel W, Cohen S, Ogliaro F, Shaik S. The elusive oxidant species of cytochrome P450 enzymes: Characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations Journal of the American Chemical Society. 124: 8142-8151. PMID 12095360 DOI: 10.1021/Ja026279W |
0.531 |
|
| 2002 |
Reuter N, Lin H, Thiel W. Green Fluorescent Proteins: Empirical Force Field for the Neutral and Deprotonated Forms of the Chromophore. Molecular Dynamics Simulations of the Wild Type and S65T Mutant The Journal of Physical Chemistry B. 106: 6310-6321. DOI: 10.1021/Jp014476W |
0.504 |
|
| 2001 |
Henriques ES, Floriano WB, Reuter N, Melo A, Brown D, Gomes JA, Maigret B, Nascimento MA, Ramos MJ. The search for a new model structure of beta-factor XIIa. Journal of Computer-Aided Molecular Design. 15: 309-22. PMID 11349814 DOI: 10.1023/A:1011128521816 |
0.313 |
|
| 2001 |
Lin H, He S, Wang X, Yuan L, Bürger H, D'Eu J, Reuter N, Thiel W. The vibrational overtones of SiH4 isotopomers: experimental wavenumbers, assignment, ab initio dipole moment surfaces and intensities Physical Chemistry Chemical Physics. 3: 3506-3517. DOI: 10.1039/B104487G |
0.461 |
|
| 2000 |
Reuter N, Dejaegere A, Maigret B, Karplus M. Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches The Journal of Physical Chemistry A. 104: 1720-1735. DOI: 10.1021/Jp9924124 |
0.645 |
|
| 2000 |
Luque FJ, Reuter N, Cartier aA, Ruiz-López MF. Calibration of the Quantum/Classical Hamiltonian in Semiempirical QM/MM AM1 and PM3 Methods Journal of Physical Chemistry A. 104: 10923-10931. DOI: 10.1021/Jp001974G |
0.32 |
|
| 1999 |
Melo A, Ramos MJ, Floriano WB, Gomes JANF, Leao JFR, Magalhaes AL, Maigret B, Nascimento MC, Reuter N. Theoretical study of arginine-carboxylate interactions Journal of Molecular Structure: Theochem. 463: 81-90. DOI: 10.1016/S0166-1280(98)00396-0 |
0.354 |
|
| 1999 |
Ramos MJ, Melo A, Henriques ES, Gomes JANF, Reuter N, Maigret B, Floriano WB, Nascimento MAC. Modeling enzyme–inhibitor interactions in serine proteases International Journal of Quantum Chemistry. 74: 299-314. DOI: 10.1002/(Sici)1097-461X(1999)74:3<299::Aid-Qua3>3.0.Co;2-K |
0.371 |
|
| 1997 |
Reuter N, Loos M, Monard G, Cartier A, Maigret B, Rivail J. Molecular Engineering. 7: 349-365. DOI: 10.1023/A:1008295506199 |
0.515 |
|
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