Publications of the Computational drug discovery group

  • 2017 Bull C, Heise T, van Hilten N, Pijnenborg JF, Bloemendal VR, Gerrits L, Kers-Rebel ED, Ritschel T, den Brok MH, Adema GJ, Boltje TJ
    Steering Siglec-Sialic Acid Interactions on Living Cells using Bioorthogonal Chemistry
    Angew Chem Int Ed Engl, 2017 Mar 13;56(12):3309-13 Details

  • 2016 Vass M, Kooistra AJ, Ritschel T, Leurs R, de Esch IJ, de Graaf C
    Molecular interaction fingerprint approaches for GPCR drug discovery
    Curr Opin Pharmacol., 2016 Oct;30:59-68 Details

  • 2015 Fleuren WW, Alkema W.
    Application of text mining in the biomedical domain
    Methods, Mar;74:97-106. doi: 10.1016/j.ymeth.2015.01.015 Details

  • 2015 Lambers TT, Gloerich J, van Hoffen E, Alkema W, Hondmann DH, van Tol EA.
    Clustering analyses in peptidomics revealed that peptide profiles of infant formulae are descriptive
    Food Sci Nutr, Jan;3(1):81-90. doi: 10.1002/fsn3.196. Details

  • 2015 Roland WS, Sanders MP, van Buren L, Gouka RJ, Gruppen H, Vincken JP, Ritschel T.
    Snooker structure-based pharmacophore model explains differences in agonist and blocker binding to bitter receptor hTAS2R39
    PLoS One, Mar 2;10(3):e0118200. doi: 10.1371/journal.pone.0118200 Details

  • 2015 Wu J, Pipathsouk A, Keizer-Gunnink A, Fusetti F, Alkema W, Liu S, Altschuler S, Wu L, Kortholt A, Weiner OD. 
    Homer3 regulates the establishment of neutrophil polarity
    Molecular Biology of the Cell, Mar 4;26(9): 1629-1639

  • 2015 Lusher S, Ritschel T.
    Finding the right approach to big data-driven medicinal chemistry.
    Future Med Chem, Jul;7(10):1213-6. doi: 10.4155/fmc.15.58. Details

  • 2015 Schirris TJ, Ritschel T, Herma Renkema G, Willems PH, Smeitink JA, Russel FG
    Mitochondrial ADP/ATP exchange inhibition: a novel off-target mechanism underlying ibipinabant-induced myotoxicity
    Sci Rep, Sep 29;5:14533. doi: 10.1038/srep14533. Details

  • 2015 Schirris TJ, Ritschel T, Bilos A, Smeitink JA, Russel FG.
    Statin lactonization by uridine 5'-diphospho-glucuronosyltransferases (UGTs).
    Mol Pharm, 12(11):4048-55 Details

  • 2015 Schirris TJ, Renkema GH, Ritschel T, Voermans NC, Bilos A, van Engelen BG, Brandt U, Koopman WJ, Beyrath JD, Rodenburg RJ, Willems PH, Smeitink JA, Russel FG.
    Statin-Induced Myopathy Is Associated with Mitochondrial Complex III Inhibition.
    Cell Metab., Sep 1;22(3):399-407. doi: 10.1016/j.cmet. Details

  • 2015 van de Schans MG, Ritschel T, Bovee TF, et al.
    Involvement of a hydrophobic pocket and helix 11 in determining the mode of action of prenylated flavonoids and isoflavonoids in the human estrogen receptor.
    Chembiochem, doi: 10.1002/cbic.201500343. Details

  • 2014 Synofzik M, Müller Vom Hagen J, Haack TB, Wilhelm C, Lindig T, Beck-Wödl S, Nabuurs SB, van Kuilenburg AB, de Brouwer AP, Schöls L.
    X-linked Charcot-Marie-Tooth disease, Arts syndrome, and prelingual non-syndromic deafness form a disease continuum: evidence from a family with a novel PRPS1 mutation.
    Orphanet J Rare Dis, Feb 14;9(1):24. doi: 10.1186/1750-1172-9-24. Details

  • 2014 Ritschel T, Hermans SM, Schreurs M, van den Heuvel JJ, Koenderink JB, Greupink R, Russel FG.
    In Silico Identification and in Vitro Validation of Potential Cholestatic Compounds through 3D Ligand-Based Pharmacophore Modeling of BSEP Inhibitors.
    Chem Res Toxicol, May 19;27(5):873-81. doi: 10.1021/tx5000393. Details

  • 2014 Ritschel T, Schirris TJ, Russel FG.
    KRIPO - a structure-based pharmacophores approach explains polypharmacological effects.
    J Cheminform, Mar 11;6(Suppl 1):O26. eCollection 2014 Mar. Details

  • 2014 Ellero-Simatos S, Fleuren WW, Bauerschmidt S, Dokter WH, Toonen EJ.
    Identification of gene signatures for prednisolone-induced metabolic dysfunction in collagen-induced arthritic mice.
    Pharmacogenomics, Apr;15(5):629-41. doi: 10.2217/pgs.14.3. Details

  • 2014 Scott J. Lusher, Ross McGuire, Rene C. van Schaik, C. David Nicholson, Jacob de Vlieg
    Data-driven medicinal chemistry in the era of big data
    Drug Discovery Today, Volume 19, Issue 7, July 2014, Pages 859–868 Details

  • 2014 Wammes AE, Hendriks TG, Amatdjais-Groenen HI, Wijdeven MA, van Hest JC, van Delft FL, Ritschel T, Rutjes FP.
    Influence of azide incorporation on binding affinity by small papain inhibitors.
    Bioorg Med Chem., Oct 15;22(20):5593-603. doi: 10.1016/j.bmc.2014.06.001. Details

  • 2013 Fleuren WW, Toonen EJ, Verhoeven S, Frijters R, Hulsen T, Rullmann T, van Schaik R, de Vlieg J, Alkema W.
    Identification of new biomarker candidates for glucocorticoid induced insulin resistance using literature mining.
    BioData Min, Feb 4;6(1):2. doi: 10.1186/1756-0381-6-2. Details

  • 2013 Fleuren WW, Linssen MM, Toonen EJ, van der Zon GC, Guigas B, de Vlieg J, Dokter WH, Ouwens DM, Alkema W.
    Prednisolone induces the Wnt signalling pathway in 3T3-L1 adipocytes.
    Arch Physiol Biochem, May;119(2):52-64. doi: 10.3109/13813455.2013.774022. Details

  • 2013 Barandun LJ, Immekus F, Kohler PC, Ritschel T, Heine A, Orlando P, Klebe G, Diederich F.
    High-affinity inhibitors of Zymomonas mobilis tRNA-guanine transglycosylase through convergent optimization.
    Acta Crystallogr D Biol Crystallogr, Sep 1;69(Pt 9):1798-1807. doi: 10.1107/S0907444913014509. Details

  • 2013 Lounnas V, Ritschel T, Kelder J, McGuire R, Bywater RP, Foloppe N.
    Current progress in Structure-Based Rational Drug Design marks a new mindset in drug discovery.
    Computational and Structural Biotechnology Journal, Feb:5(6), http://dx.doi.org/10.5936/csbj.201302011. Details

  • 2012 Lusher SJ, Raaijmakers HC, Vu Pham D, Kazemier B, Bosch R, McGuire R, Azevedo R, Dechering K, Oubrie A, van Duin M, de Vlieg J.
    X-ray structures of the progesterone receptor ligand-binding domain in its agonist state reveal differing mechanisms for the mixed profiles of 11β-substituted steroids.
    J Biol Chem, Jun 8;287(24):20333-20343. Details

  • 2012 Azevedo R, van Zeeland M, Raaijmakers H, Kazemier B, de Vlieg J, Oubrie A.
    X-ray structure of p38α bound to TAK-715: comparison with three classic inhibitors.
    Acta Crystallogr D Biol Crystallogr, Aug;68(Pt 8):1041-1050. Details

  • 2012 Wood DJ, Vlieg Jd, Wagener M, Ritschel T.
    Pharmacophore fingerprint-based approach to binding site subpocket similarity and its application to bioisostere replacement.
    J Chem Inf Model, Aug 27;52(8):2031-2043. Details

  • 2012 de Beer RJ, Bögels B, Schaftenaar G, Zarzycka B, Quaedflieg PJ, van Delft FL, Nabuurs SB, Rutjes FP.
    Enzyme-Specific Activation versus Leaving Group Ability.
    Chembiochem, Aug 13;13(12):1785-1790. doi: 10.1002/cbic.201200227. Details

  • 2012 Barandun LJ, Immekus F, Kohler PC, Tonazzi S, Wagner B, Wendelspiess S, Ritschel T, Heine A, Kansy M, Klebe G, Diederich F.
    From lin-benzoguanines to lin-benzohypoxanthines as ligands for Zymomonas mobilis tRNA-guanine transglycosylase: replacement of protein-ligand hydrogen bonding by importing water clusters.
    Chemistry, Jul 23;18(30):9246-57. doi: 10.1002/chem.201200809. Details

  • 2012 Sanders MP, Barbosa AJ, Zarzycka B, Nicolaes GA, Klomp JP, de Vlieg J, Del Rio A.
    Comparative analysis of pharmacophore screening tools.
    J Chem Inf Model, Jun 25;52(6):1607-1620. Details

  • 2012 Baede EJ, den Bekker E, Boiten JW, Cronin D, van Gammeren R, de Vlieg J.
    Integrated project views: decision support platform for drug discovery project teams.
    J Chem Inf Model, Jun 25;52(6):1438-1449. Details

  • 2012 Sanders MP, Roumen L, van der Horst E, Lane JR, Vischer HF, van Offenbeek J, de Vries H, Verhoeven S, Chow KY, Verkaar F, Beukers MW, McGuire R, Leurs R, Ijzerman AP, de Vlieg J, de Esch IJ, Zaman GJ, Klomp JP, Bender A, de Graaf C.
    A prospective cross-screening study on G-protein-coupled receptors: lessons learned in virtual compound library design.
    J Med Chem, Jun 14;55(11):5311-5325. Details

  • 2012 Wittgen HG, van den Heuvel JJ, Krieger E, Schaftenaar G, Russel FG, Koenderink JB.
    Phenylalanine 368 of multidrug resistance-associated protein 4 (MRP4/ABCC4) plays a crucial role in substrate-specific transport activity.
    Biochem Pharmacol, Aug 1;84(3):366-373. Details

  • 2012 Smeets RL, Fleuren WW, He X, Vink PM, Wijnands F, Gorecka M, Klop H, Bauerschmidt S, Garritsen A, Koenen HJ, Joosten I, Boots AM, Alkema W.
    Molecular pathway profiling of T lymphocyte signal transduction pathways; Th1 and Th2 genomic fingerprints are defined by TCR and CD28-mediated signaling.
    BMC Immunol, Mar 14;13:12. Details

  • 2012 Snelders E, Camps SM, Karawajczyk A, Schaftenaar G, Kema GH, van der Lee HA, Klaassen CH, Melchers WJ, Verweij PE.
    Triazole fungicides can induce cross-resistance to medical triazoles in Aspergillus fumigatus.
    PLoS One, 7(3):e31801. Details

  • 2012 Schaftenaar G, de Vlieg J.
    Quantum mechanical polar surface area.
    J Comput Aided Mol Des, Mar;26(3):311-318. Details

  • 2012 Wagener M, Vlieg JD, Nabuurs SB.
    Flexible protein-ligand docking using the Fleksy protocol.
    J Comput Chem, Feb 28. doi: 10.1002/jcc.22948. Details

  • 2012 van Lierop MJ, Alkema W, Laskewitz AJ, Dijkema R, van der Maaden HM, Smit MJ, Plate R, Conti PG, Jans CG, Timmers CM, van Boeckel CA, Lusher SJ, McGuire R, van Schaik RC, de Vlieg J, Smeets RL, Hofstra CL, Boots AM, van Duin M, Ingelse BA, Schoonen WG, Grefhorst A, van Dijk TH, Kuipers F, Dokter WH.
    Org 214007-0: a novel non-steroidal selective glucocorticoid receptor modulator with full anti-inflammatory properties and improved therapeutic index.
    PLoS One, 7(11):e48385. doi: 10.1371/journal.pone.0048385. Details

  • 2012 Sanders, M.P.A., McGuire, R., Roumen, L., de Esch, I.J., Vlieg, J. de, Klomp, J.P.G. & de Graaf, C.
    From the protein's perspective: the benefits and challenges of protein structure-based pharmacophore modeling.
    Med. Chem. Commun., 3, 28-38 Details

  • 2011 Bruinsma IB, Karawajczyk A, Schaftenaar G, de Waal RMW, Verbeek MM, van Delft FL.
    A rational design to create hybrid beta-sheet breaker peptides to inhibit aggregation and toxicity of amyloid-beta.
    MedChemComm, 2:60-64. Details

  • 2011 Sanders MPA, Fleuren WWM, Verhoeven S, van den Beld S, Alkema W, de Vlieg J, Klomp JPG.
    ss-TEA: Entropy based identification of receptor specific ligand binding residues from a multiple sequence alignment of class A GPCRs.
    BMC Bioinformatics, 12:332 Details

  • 2011 Sanders MP, McGuire R, Roumen L, de Esch IJ, de Vlieg J, Klomp JP, de Graaf C.
    From the protein's perspective: the benefits and challenges of protein structure-based pharmacophore modeling.
    Med Chem Commun, 3:28-38. Details

  • 2011 Lusher SJ, Raaijmakers HC, Vu-Pham D, Dechering K, Lam TW, Brown AR, Hamilton NM, Nimz O, Bosch R, McGuire R, Oubrie A, de Vlieg J.
    Structural basis for agonism and antagonism for a set of chemically related progesterone receptor modulators.
    J Biol Chem, Oct 7;286(40):35079-35086. Details

  • 2011 Lusher SJ, Conti P, Dokter W, Hermkens PH, De Vlieg J.
    Drug design approaches to manipulate the agonist-antagonist equilibrium in steroid receptor modulators.
    Steroid Hormones, 221-234. Details

  • 2011 Lusher SJ, McGuire R, Azevedo R, Boiten JW, van Schaik RC, de Vlieg J.
    A molecular informatics view on best practice in multi-parameter compound optimization.
    Drug Discov Today, Jul;16(13-14):555-568. Details

  • 2010 de Brouwer AP, van Bokhoven H, Nabuurs SB, Arts WF, Christodoulou J, Duley J.
    PRPS1 mutations: four distinct syndromes and potential treatment.
    Am J Hum Genet, Apr 9;86(4):506-518. Details

  • 2010 Snelders E, Karawajczyk A, Schaftenaar G, Verweij PE, Melchers WJ.
    Azole Resistance Profile of Amino Acid Changes in Aspergillus fumigatus CYP51A Based on Protein Homology Modeling.
    Antimicrob. Agents Chemother, 54:2425-2430. Details

  • 2010 Frijters R, van Vugt M, Smeets R, van Schaik R, de Vlieg J, Alkema W.
    Literature mining for the discovery of hidden connections between drugs, genes and diseases.
    PLoS Comput Biol, Sep 23;6(9):e1000943. Details

  • 2010 Frijters R, Fleuren W, Toonen EJ, Tuckermann JP, Reichardt HM, van der Maaden H, van Elsas A, van Lierop MJ, Dokter W, de Vlieg J, Alkema W.
    Prednisolone-induced differential gene expression in mouse liver carrying wild type or a dimerization-defective glucocorticoid receptor.
    BMC Genomics, Jun 5;11:359. Details

  • 2010 Venselaar H, Te Beek TA, Kuipers RK, Hekkelman ML, Vriend G.
    Protein structure analysis of mutations causing inheritable diseases. An e-Science approach with life scientist friendly interfaces.
    BMC Bioinformatics, Nov 8;11(1):548. Details

  • 2009 Thiadens AA, den Hollander AI, Roosing S, Nabuurs SB, Zekveld-Vroon RC, Collin RW, De Baere E, Koenekoop RK, van Schooneveld MJ, Strom TM, van Lith-Verhoeven JJ, Lotery AJ, van Moll-Ramirez N, Leroy BP, van den Born LI, Hoyng CB, Cremers FP, Klaver CC.
    Homozygosity mapping reveals PDE6C mutations in patients with early-onset cone photoreceptor disorders.
    Am J Hum Genet, Aug;85(2):240-247. Details

  • 2009 Gorissen M, Bernier NJ, Nabuurs SB, Flik G, Huising MO.
    Two divergent leptin paralogues in zebrafish (Danio rerio) that originate early in teleostean evolution.
    J Endocrinol, Jun;201(3):329-339. Details

  • 2009 Vaz B, Möcklinghoff S, Folkertsma S, Lusher S, de Vlieg J, Brunsveld L.
    Computational design, synthesis, and evaluation of miniproteins as androgen receptor coactivator mimics.
    Chem Commun (Camb), Sep 28;(36):5377-5379. Details

  • 2009 De Pont JJ, Swarts HG, Karawajczyk A, Schaftenaar G, Willems PH, Koenderink JB.
    The non-gastric H,K-ATPase as a tool to study the ouabain-binding site in Na,K-ATPase.
    Pflugers Arch, Jan;457(3):623-634. Details

  • 2008 Stolte EH, Nabuurs SB, Bury NR, Sturm A, Flik G, Savelkoul HF, Lidy Verburg-van Kemenade BM.
    Stress and innate immunity in carp: Corticosteroid receptors and pro-inflammatory cytokines.
    Mol Immunol, Nov;46(1):70-79. Details

  • 2008 Boon CJ, Klevering BJ, Hoyng CB, Zonneveld-Vrieling MN, Nabuurs SB, Blokland E, Cremers FP, den Hollander AI.
    Basal laminar drusen caused by compound heterozygous variants in the CFH gene.
    Am J Hum Genet, Feb;82(2):516-523. Details

  • 2008 Hulsen T, de Vlieg J, Alkema W.
    BioVenn - a web application for the comparison and visualization of biological lists using area-proportional Venn diagrams.
    BMC Genomics, Oct 16;9(1):488. Details

  • 2008 Hulsen T, Groenen PM, de Vlieg J, Alkema W.
    PhyloPat: an updated version of the phylogenetic pattern database contains gene neighborhood.
    Nucleic Acids Res, 37(Database issue):D731-737. Details

  • 2008 Frijters R, Heupers B, van Beek P, Bouwhuis M, van Schaik R, de Vlieg J, Polman J, Alkema W.
    CoPub: a literature-based keyword enrichment tool for microarray data analysis.
    Nucleic Acids Res, 36(Web Server issue):W406-410. Details

  • 2008 Buchanan G, Maillard J, Nabuurs SB, Richardson DJ, Palmer T, Sargent F.
    Features of a twin-arginine signal peptide required for recognition by a Tat proofreading chaperone.
    FEBS Lett, Dec 10;582(29):3979-3984. Details

  • 2007 Denissov S, van Driel M, Voit R, Hekkelman M, Hulsen T, Hernandez N, Grummt I, Wehrens R, Stunnenberg H.
    Identification of novel functional TBP-binding sites and general factor repertoires.
    The Embo Journal, Feb 21;26(4):944-954. Details

  • 2007 de Brouwer AP, Williams KL, Duley JA, van Kuilenburg AB, Nabuurs SB, Egmont-Petersen M, Lugtenberg D, Zoetekouw L, Banning MJ, Roeffen M, Hamel BC, Weaving L, Ouvrier RA, Donald JA, Wevers RA, Christodoulou J, van Bokhoven H.
    Arts syndrome is caused by loss-of-function mutations in PRPS1.
    Am J Hum Genet, Sep;81(3):507-518. Details

  • 2007 Axmann IM, Holtzendorff J, Voss B, Kensche P, Hess WR.
    Two distinct types of 6S RNA in Prochlorococcus.
    Gene, Dec 30;406(1-2):69-78. Details

  • 2007 Boon CJ, Klevering BJ, Hoyng CB, Zonneveld-Vrieling MN, Nabuurs SB, Blokland E, Cremers FP, den Hollander AI.
    Basal laminar drusen caused by compound heterozygous variants in the CFH gene.
    American Journal of Human Genetics, Feb;82(2):516-523. Details

  • 2007 Frijters R, Verhoeven S, Alkema W, van Schaik R, Polman J.
    Literature-based compound profiling: application to toxicogenomics.
    Pharmacogenomics, Nov;8(11):1521-1534. Details

  • 2007 Nabuurs SB, Wagener M, de Vlieg J.
    A Flexible Approach to Induced Fit Docking.
    J Med Chem, Dec 27;50(26):6507-6518. Details

  • 2007 Vrins C, Vink E, Vandenberghe KE, Frijters R, Seppen J, Groen AK.
    The sterol transporting heterodimer ABCG5/ABCG8 requires bile salts to mediate cholesterol efflux.
    FEBS Lett, Oct 2;581(24):4616-4620. Details

  • 2006 Giese TJ, Gregersen BA, Liu Y, Nam K, Mayaan E, Moser A, Range K, Faza ON, Lopez CS, Lera AR, Schaftenaar G, Lopez X, Lee TS, Karypis G, York DM.
    QCRNA 1.0: A database of quantum calculations for RNA catalysis.
    J Mol Graph Model, Dec;25(4):423-433. Details

  • 2006 Huising MO, van Schijndel JE, Kruiswijk CP, Nabuurs SB, Savelkoul HF, Flik G, Verburg-van Kemenade BM.
    The presence of multiple and differentially regulated interleukin-12p40 genes in bony fishes signifies an expansion of the vertebrate heterodimeric cytokine family.
    Mol Immunol, Apr;43(10):1519-1533. Details

  • 2006 Hulsen T, Huynen MA, de Vlieg J, Groenen PM.
    Benchmarking ortholog identification methods using functional genomics data.
    Genome Biol, 7(4):R31. Details

  • 2006 Hulsen T, de Vlieg J, Groenen PM.
    PhyloPat: phylogenetic pattern analysis of eukaryotic genes.
    BMC Bioinformatics, Sep 1;7:398. Details

  • 2006 Hulsen T, de Vlieg J, Leunissen JA, Groenen PM.
    Testing statistical significance scores of sequence comparison methods with structure similarity.
    BMC Bioinformatics, Oct 12;7:444. Details

  • 2006 Folkertsma S.
    The Nuclear Receptor Ligand-Binding Domain: from Biological Function to Drug Design.
    PhD Thesis, Details

  • 2006 Huising MO, Geven EJW, Kruiswijk CP, Nabuurs SB, Stolte EH, Spanings FAT, Verburg-van Kemenade BML, Flik G.
    Increased leptin expression in common Carp (Cyprinus carpio) after food intake but not after fasting or feeding to satiation.
    Endocrinology, Dec;147(12):5786-5797. Details

  • 2005 Folkertsma S, van Noort PI, Brandt RF, Bettler E, Vriend G, de Vlieg J.
    The nuclear receptor ligand-binding domain: a family-based structure analysis.
    Curr Med Chem, 12(9):1001-1016. Details

  • 2005 Schaftenaar G, de Wijs GA, Sanchez-Portal D, Vlieg E.
    Quantum mechanics calculations on the diastereomeric salts of cyclic phosphoric acids with ephedrine.
    Journal of Molecular Structure-Theochem, 717:205-214 Details

  • 2004 Borkent JH.
    Cheminformatics and chemistry teaching.
    Cheminformatics Developments, 1(1):203-217 . Details

  • 2004 Folkertsma S, van Noort P, Van Durme J, Joosten HJ, Bettler E, Fleuren W, Oliveira L, Horn F, de Vlieg J, Vriend G.
    A family-based approach reveals the function of residues in the nuclear receptor ligand-binding domain.
    J Mol Biol, Aug 6;341(2):321-335. Details

  • 2004 Verwer P, Leusen FJJ.
    Cheminformatics and molecular modeling.
    Cheminformatics Developments, 175-202. Details

  • 2004 Ott MA.
    Cheminformatics and organic chemistry. Computer-assisted synthetic analysis.
    Cheminformatics Developments, 1(1-2):83-109. Details

  • 2003 Borkent H, Smith P.
    Nieuwe Spectroscopie-webmodule.
    NVOX, Nov;9:414-415. Details

  • 2003 Borkent H, van Rooij J, Stueker O, Brunberg I, Fels G.
    Mol4D: A Web-Based Computational Chemistry Interface for Educational Purposes.
    J Chem Educ, 80(5):582. Details

  • 2003 Stueker O, Brunberg I, Fels G, Borkent H, van Rooij J.
    Web-Based Interactive Animation of Organic Reactions.
    J Chem Educ, 80(5):583. Details

  • 2002 Boerrigter SX, van den Hoogenhof CJ, Meekes H, Verwer P, Bennema P.
    Pseudomorphic Crystal Growth of the Model Steroid Methyl Analogue of Norethindrone.
    J Phys Chem B, 106(51):13224-13230. Details

  • 2002 Motherwell WD, Ammon HL, Dunitz JD, Dzyabchenko A, Erk P, Gavezzotti A, Hofmann DW, Leusen FJ, Lommerse JP, Mooij WT, Price SL, Scheraga H, Schweizer B, Schmidt MU, van Eijck BP, Verwer P, Williams DE.
    Crystal structure prediction of small organic molecules: a second blind test.
    Acta Crystallogr B, Aug;58(Pt 4):647-661. Details

  • 2002 van de Streek J, Verwer P, Bennema P, Vlieg E.
    On the influence of thermal motion on the crystal structures and polymorphism of even n-alkanes.
    Acta Crystallogr B, Aug;58(Pt 4):677-683. Details

  • 2002 van de Streek J, Verwer P, Bennema P, Vlieg E.
    On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes.
    J Comput Chem, Feb;23(3):365-370. Details

  • 2002 Schaftenaar G.
    Computational Chemistry Methods. Applications to Racemate Resolution and Radical Cation Chemistry.
    PhD thesis, University of Nijmegen. Details

  • 2001 Habraken CL, Buijs W, Borkent H, Ligeon W, Wenders H, Meijer M.
    School Chemistry vs. Chemistry in Research: An Exploratory Experiment.
    Journal of Science Education and Technology, 10(3):249-256. Details

  • 2000 Derksen AJ, van der Waals AC, van Ham MH, van Dongen M, Borkent JH, de Gelder R, Klunder AJ, Zwanenburg B.
    Unique formation of oxapentacycloundecanones by catalytic flash vacuum thermolysis of tricyclo[5.2.1.0(2,6)]decenone epoxides using mineral solid acids.
    Tetrahedron Letters, 41(47):9189-9193. Details

  • 2000 Lommerse JP, Motherwell WD, Ammon HL, Dunitz JD, Gavezzotti A, Hofmann DW, Leusen FJ, Mooij WT, Price SL, Schweizer B, Schmidt MU, van Eijck BP, Verwer P, Williams DE.
    A test of crystal structure prediction of small organic molecules.
    Acta Crystallogr B, Aug;56(Pt 4):697-714. Details

  • 2000 Schaftenaar G, Noordik JH.
    The effect of isodensity surface sampling on ESP derived charges and the effect of adding bondcenters on DMA derived charges.
    J Comput Aided Mol Des, Mar;14(3):233-242. Details

  • 2000 Schaftenaar G, Noordik JH.
    MOLDEN: a pre- and post-processing program for molecular and electronic structures.
    J Comput Aided Mol Des, Feb;14(2):123-134. Details

  • 2000 van de Streek J, Verwer P, de Gelder R, Hollander F.
    New evidence for β'-2 p.p+2.p triacylglycerol crystal structure.
    J Am Oil Chem Soc, 77(2):215-216. Details

  • 1999 van de Streek J, Verwer P, de Gelder R, Hollander F.
    Structural Analogy between β'-Triacylglycerols and n-alkanes. Towards the crystal structure of β'-2 p.p+2.p triacylglycerols.
    J Am Oil Chem, 76(11):1333-1341. Details

  • 1999 Leusen FJ, Wilke S, Verwer P, Engel G.
    Computational Approaches to Crystal Structure and Polymorph Prediction.
    Implications of Molecular and Materials Structure for New Technologies, Edited by Howard JAK, Allen FH, Shields GP. Kluwer Academic Publishers, Dordrecht, pp 303-314.

  • 1999 Hollander FF, Boerrigter SX, van de Streek J, Grimbergen RF, Meekes H, Bennema P.
    The implication of the connected net topology on the morphology of β'-monoacid triacylglycerol crystals.
    J Phys Chem B, 103(39):8301-8309. Details

  • 1999 Hollander FFA, van de Streek J, Boerrigter SXM, Plomp M, Meekes H, van Enckevort W, Bennema P.
    Morphology of β'-2 n.n.n. triacylglycerol crystals: revised interpretation based on the topology of connected nets.
    in proceedings of the 14th international symposium on industrial crystallisation, Cambridge, U.K., Sept 12-16, pp 2334-2343.

  • 1999 Nielsen JE, Beier L, Otzen D, Borchert TV, Frantzen HB, Andersen KV, Svendsen A.
    Electrostatics in the active site of an alpha-amylase.
    Eur J Biochem, Sep;264(3):816-824. Details