Bernd Engels, Ph.D. - Publications

Affiliations: 
1999- Institut für Physicalische und Theoretische Chemie Fakultat für Chemie und Pharmazie, Julius-Maximilans-Universität Würzburg 
Area:
Theoretical Chemistry focused in Medicinal/Biological Chemistry, Materials Science and Method Development
Website:
http://www.phys-chemie.uni-wuerzburg.de/en/labs/engels-tc/home/

82 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Klein P, Barthels F, Johe P, Wagner A, Tenzer S, Distler U, Le TA, Schmid P, Engel V, Engels B, Hellmich UA, Opatz T, Schirmeister T. Naphthoquinones as Covalent Reversible Inhibitors of Cysteine Proteases-Studies on Inhibition Mechanism and Kinetics. Molecules (Basel, Switzerland). 25. PMID 32354191 DOI: 10.3390/molecules25092064  0.76
2020 Dietschreit J, Wagner A, Le TA, Klein P, Schindelin H, Opatz T, Engels B, Hellmich U, Ochsenfeld C. Predicting 19 F NMR chemical shifts: A combined computational and experimental study of a trypasonomal oxidoreductase-inhibitor complex. Angewandte Chemie (International Ed. in English). PMID 32239740 DOI: 10.1002/anie.202000539  0.44
2020 Klein P, Johe P, Wagner A, Jung S, Kühlborn J, Barthels F, Tenzer S, Distler U, Waigel W, Engels B, Hellmich UA, Opatz T, Schirmeister T. New Cysteine Protease Inhibitors: Electrophilic (Het)arenes and Unexpected Prodrug Identification for the Protease Rhodesain. Molecules (Basel, Switzerland). 25. PMID 32210166 DOI: 10.3390/molecules25061451  0.76
2019 Uhlenbrock N, Smith S, Weisner J, Landel I, Lindemann M, Le TA, Hardick J, Gontla R, Scheinpflug R, Czodrowski P, Janning P, Depta L, Quambusch L, Müller MP, Engels B, et al. Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt. Chemical Science. 10: 3573-3585. PMID 30996949 DOI: 10.1039/c8sc05212c  0.32
2019 Ertl J, Ortiz-Soto ME, Le TA, Bechold J, Shan J, Teßmar J, Engels B, Seibel J. Tuning the product spectrum of a glycoside hydrolase enzyme by a combination of site-directed mutagenesis and tyrosine-specific chemical modification. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30820987 DOI: 10.1002/chem.201900576  0.32
2019 Wagner A, Le TA, Brennich M, Klein P, Bader N, Diehl E, Paszek D, Weickhmann AK, Dirdjaja N, Krauth-Siegel RL, Engels B, Opatz T, Schindelin H, Hellmich UA. Inhibitor-induced dimerization of an essential oxidoreductase from African Trypanosomes. Angewandte Chemie (International Ed. in English). PMID 30605929 DOI: 10.1002/anie.201810470  0.44
2018 Liu W, Canola S, Köhn A, Engels B, Negri F, Fink RF. A model hamiltonian tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregates. Journal of Computational Chemistry. 39: 1979-1989. PMID 30315587 DOI: 10.1002/jcc.25374  0.48
2018 Ortiz-Soto ME, Ertl J, Mut J, Adelmann J, Le TA, Shan J, Teßmar J, Schlosser A, Engels B, Seibel J. Product-oriented chemical surface modification of a levansucrase (SacB) an ene-type reaction. Chemical Science. 9: 5312-5321. PMID 30009003 DOI: 10.1039/c8sc01244j  0.32
2018 Kaiser D, Winne JM, Ortiz-Soto ME, Seibel J, Le TA, Engels B. Mechanistical insights into the bioconjugation reaction of Triazolinediones with tyrosine. The Journal of Organic Chemistry. PMID 30005167 DOI: 10.1021/acs.joc.8b01445  0.32
2018 Banerjee J, Behnle S, Galbraith MCE, Settels V, Engels B, Tonner R, Fink RF. Comparison of the periodic slab approach with the finite cluster description of metal-organic interfaces at the example of PTCDA on Ag(110). Journal of Computational Chemistry. PMID 29399820 DOI: 10.1002/jcc.25159  0.48
2016 Latorre A, Schirmeister T, Kesselring J, Jung S, Johé P, Hellmich UA, Heilos A, Engels B, Krauth-Siegel RL, Dirdjaja N, Bou-Iserte L, Rodríguez S, González FV. Dipeptidyl Nitroalkenes as Potent Reversible Inhibitors of Cysteine Proteases Rhodesain and Cruzain. Acs Medicinal Chemistry Letters. 7: 1073-1076. PMID 27994740 DOI: 10.1021/acsmedchemlett.6b00276  0.76
2016 Stehr V, Fink RF, Deibel C, Engels B. Charge carrier mobilities in organic semiconductor crystals based on the spectral overlap. Journal of Computational Chemistry. PMID 27371816 DOI: 10.1002/jcc.24441  0.48
2016 Schirmeister T, Kesselring J, Jung S, Schneider T, Weickert A, Becker J, Lee W, Bamberger D, Wich PR, Distler U, Tenzer S, Johe P, Hellmich UA, Engels B. Quantum chemical-based Protocol for the rational Design of covalent Inhibitors. Journal of the American Chemical Society. PMID 27347738 DOI: 10.1021/jacs.6b03052  0.76
2016 Bellinger D, Settels V, Liu W, Fink RF, Engels B. Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials. Journal of Computational Chemistry. 37: 1601-10. PMID 27030658 DOI: 10.1002/jcc.24376  0.48
2015 Brückner C, Engels B. Benchmarking Ground-State Geometries and Vertical Excitation Energies of a Selection of p-Type Semiconducting Molecules with Different Polarity. The Journal of Physical Chemistry. A. PMID 26625100 DOI: 10.1021/acs.jpca.5b10315  0.76
2015 Liu W, Lunkenheimer B, Settels V, Engels B, Fink RF, Köhn A. A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems. The Journal of Chemical Physics. 143: 084106. PMID 26328817 DOI: 10.1063/1.4929352  0.76
2015 Ji L, Edkins RM, Lorbach A, Krummenacher I, Brückner C, Eichhorn A, Braunschweig H, Engels B, Low PJ, Marder TB. Electron Delocalization in Reduced Forms of 2-(BMes2)pyrene and 2,7-Bis(BMes2)pyrene. Journal of the American Chemical Society. 137: 6750-3. PMID 25948415 DOI: 10.1021/jacs.5b03805  0.76
2015 Wu H, Bock S, Snitko M, Berger T, Weidner T, Holloway S, Kanitz M, Diederich WE, Steuber H, Walter C, Hofmann D, Weißbrich B, Spannaus R, Acosta EG, Bartenschlager R, ... Engels B, et al. Novel dengue virus NS2B/NS3 protease inhibitors. Antimicrobial Agents and Chemotherapy. 59: 1100-9. PMID 25487800 DOI: 10.1128/AAC.03543-14  0.76
2015 Fimmel B, Son M, Sung YM, Grüne M, Engels B, Kim D, Würthner F. Phenylene ethynylene-tethered perylene bisimide folda-dimer and folda-trimer: investigations on folding features in ground and excited states. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 615-30. PMID 25421552 DOI: 10.1002/chem.201405231  0.76
2014 Stehr V, Fink RF, Engels B, Pflaum J, Deibel C. Singlet Exciton Diffusion in Organic Crystals Based on Marcus Transfer Rates. Journal of Chemical Theory and Computation. 10: 1242-55. PMID 26580193 DOI: 10.1021/ct500014h  0.76
2014 Schmidt TC, Welker A, Rieger M, Sahu PK, Sotriffer CA, Schirmeister T, Engels B. Protocol for rational design of covalently interacting inhibitors. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 3226-35. PMID 25251382 DOI: 10.1002/cphc.201402542  0.76
2014 Paasche A, Zipper A, Schäfer S, Ziebuhr J, Schirmeister T, Engels B. Evidence for substrate binding-induced zwitterion formation in the catalytic Cys-His dyad of the SARS-CoV main protease. Biochemistry. 53: 5930-46. PMID 25196915 DOI: 10.1021/bi400604t  0.76
2014 Grebner C, Becker J, Weber D, Bellinger D, Tafipolski M, Brückner C, Engels B. CAST: a new program package for the accurate characterization of large and flexible molecular systems. Journal of Computational Chemistry. 35: 1801-7. PMID 25056524 DOI: 10.1002/jcc.23687  0.76
2014 Walter C, Ruetzel S, Diekmann M, Nuernberger P, Brixner T, Engels B. Photoisomerization among ring-open merocyanines. II. A computational study. The Journal of Chemical Physics. 140: 224311. PMID 24929392 DOI: 10.1063/1.4881259  0.76
2014 Ruetzel S, Diekmann M, Nuernberger P, Walter C, Engels B, Brixner T. Photoisomerization among ring-open merocyanines. I. Reaction dynamics and wave-packet oscillations induced by tunable femtosecond pulses. The Journal of Chemical Physics. 140: 224310. PMID 24929391 DOI: 10.1063/1.4881258  0.76
2014 Settels V, Schubert A, Tafipolski M, Liu W, Stehr V, Topczak AK, Pflaum J, Deibel C, Fink RF, Engel V, Engels B. Identification of ultrafast relaxation processes as a major reason for inefficient exciton diffusion in perylene-based organic semiconductors. Journal of the American Chemical Society. 136: 9327-37. PMID 24909402 DOI: 10.1021/ja413115h  0.76
2014 Ruetzel S, Diekmann M, Nuernberger P, Walter C, Engels B, Brixner T. Multidimensional spectroscopy of photoreactivity. Proceedings of the National Academy of Sciences of the United States of America. 111: 4764-9. PMID 24639540 DOI: 10.1073/pnas.1323792111  0.76
2014 Lee W, Engels B. The protonation state of catalytic residues in the resting state of KasA revisited: detailed mechanism for the activation of KasA by its own substrate. Biochemistry. 53: 919-31. PMID 24479625 DOI: 10.1021/bi401308j  0.76
2014 Schubert A, Falge M, Kess M, Settels V, Lochbrunner S, Strunz WT, Würthner F, Engels B, Engel V. Theoretical analysis of the relaxation dynamics in perylene bisimide dimers excited by femtosecond laser pulses. The Journal of Physical Chemistry. A. 118: 1403-12. PMID 24475775 DOI: 10.1021/jp412166a  0.76
2014 Schmidt TC, Paasche A, Grebner C, Ansorg K, Becker J, Lee W, Engels B. QM/MM investigations of organic chemistry oriented questions. Topics in Current Chemistry. 351: 25-101. PMID 22392477 DOI: 10.1007/128_2011_309  0.76
2013 Grebner C, Kästner J, Thiel W, Engels B. A New Tabu-Search-Based Algorithm for Solvation of Proteins. Journal of Chemical Theory and Computation. 9: 814-21. PMID 26589073 DOI: 10.1021/ct300898d  0.76
2013 Paasche A, Schirmeister T, Engels B. Benchmark Study for the Cysteine-Histidine Proton Transfer Reaction in a Protein Environment: Gas Phase, COSMO, QM/MM Approaches. Journal of Chemical Theory and Computation. 9: 1765-77. PMID 26587634 DOI: 10.1021/ct301082y  0.76
2013 Schubert A, Settels V, Liu W, Würthner F, Meier C, Fink RF, Schindlbeck S, Lochbrunner S, Engels B, Engel V. Ultrafast Exciton Self-Trapping upon Geometry Deformation in Perylene-Based Molecular Aggregates. The Journal of Physical Chemistry Letters. 4: 792-6. PMID 26281934 DOI: 10.1021/jz4000752  0.76
2013 Braunschweig H, Dyakonov V, Engels B, Falk Z, Hörl C, Klein JH, Kramer T, Kraus H, Krummenacher I, Lambert C, Walter C. Multiple reduction of 2,5-bis(borolyl)thiophene: isolation of a negative bipolaron by comproportionation. Angewandte Chemie (International Ed. in English). 52: 12852-5. PMID 24123828 DOI: 10.1002/anie.201306969  0.76
2013 Ansorg K, Tafipolsky M, Engels B. Cation-π interactions: accurate intermolecular potential from symmetry-adapted perturbation theory. The Journal of Physical Chemistry. B. 117: 10093-102. PMID 23924321 DOI: 10.1021/jp403578r  0.76
2013 Lee W, Engels B. Clarification on the decarboxylation mechanism in KasA based on the protonation state of key residues in the acyl-enzyme state. The Journal of Physical Chemistry. B. 117: 8095-104. PMID 23768199 DOI: 10.1021/jp403067m  0.76
2013 Lee JE, Stepanenko V, Yang J, Yoo H, Schlosser F, Bellinger D, Engels B, Scheblykin IG, Würthner F, Kim D. Structure-property relationship of perylene bisimide macrocycles probed by atomic force microscopy and single-molecule fluorescence spectroscopy. Acs Nano. 7: 5064-76. PMID 23656366 DOI: 10.1021/nn400616u  0.76
2013 Grebner C, Pason LP, Engels B. PathOpt--a global transition state search approach: outline of algorithm. Journal of Computational Chemistry. 34: 1810-8. PMID 23649966 DOI: 10.1002/jcc.23307  0.76
2013 Selig U, Nuernberger P, Dehm V, Settels V, Gsänger M, Engels B, Würthner F, Brixner T. Similarities and differences in the optical response of perylene-based hetero-bichromophores and their monomeric units. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 1413-22. PMID 23606372 DOI: 10.1002/cphc.201300062  0.76
2013 Auerswald J, Engels B, Fischer I, Gerbich T, Herterich J, Krueger A, Lang M, Schmitt HC, Schon C, Walter C. The electronic structure of pyracene: a spectroscopic and computational study. Physical Chemistry Chemical Physics : Pccp. 15: 8151-61. PMID 23598438 DOI: 10.1039/c3cp44271c  0.76
2012 Braunschweig H, Chiu CW, Damme A, Engels B, Gamon D, Hörl C, Kupfer T, Krummenacher I, Radacki K, Walter C. Oligo(borolyl)benzenes--synthesis and properties. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 14292-304. PMID 23019113 DOI: 10.1002/chem.201202345  0.76
2012 Oeltermann O, Brand C, Engels B, Tatchen J, Schmitt M. The structure of 5-cyanoindole in the ground and the lowest electronically excited singlet states, deduced from rotationally resolved electronic spectroscopy and ab initio theory. Physical Chemistry Chemical Physics : Pccp. 14: 10266-70. PMID 22729279 DOI: 10.1039/c2cp41094j  0.76
2012 Settels V, Liu W, Pflaum J, Fink RF, Engels B. Comparison of the electronic structure of different perylene-based dye-aggregates. Journal of Computational Chemistry. 33: 1544-53. PMID 22514040 DOI: 10.1002/jcc.22986  0.76
2011 Tafipolsky M, Engels B. Accurate Intermolecular Potentials with Physically Grounded Electrostatics. Journal of Chemical Theory and Computation. 7: 1791-803. PMID 26596442 DOI: 10.1021/ct200185h  0.76
2011 Lee W, Luckner SR, Kisker C, Tonge PJ, Engels B. Elucidation of the protonation states of the catalytic residues in mtKasA: implications for inhibitor design. Biochemistry. 50: 5743-56. PMID 21615093 DOI: 10.1021/bi200006t  0.76
2011 Schon C, Roth W, Fischer I, Pfister J, Fink RF, Engels B. Paracyclophanes as model compounds for strongly interacting π-systems. Part 2: mono-hydroxy[2.2]paracyclophane. Physical Chemistry Chemical Physics : Pccp. 13: 11076-82. PMID 21566818 DOI: 10.1039/c0cp02841j  0.76
2011 Grebner C, Becker J, Stepanenko S, Engels B. Efficiency of tabu-search-based conformational search algorithms. Journal of Computational Chemistry. 32: 2245-53. PMID 21541959 DOI: 10.1002/jcc.21807  0.76
2011 Liu W, Settels V, Harbach PH, Dreuw A, Fink RF, Engels B. Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates. Journal of Computational Chemistry. 32: 1971-81. PMID 21484836 DOI: 10.1002/jcc.21781  0.76
2011 Pfister J, Schon C, Roth W, Kaiser C, Lambert C, Gruss K, Braunschweig H, Fischer I, Fink RF, Engels B. Paracyclophanes as model compounds for strongly interacting Ï€-systems, part 3: influence of the substitution pattern on photoabsorption properties. The Journal of Physical Chemistry. A. 115: 3583-91. PMID 21446736 DOI: 10.1021/jp200823q  0.76
2011 Ansorg K, Braunschweig H, Chiu CW, Engels B, Gamon D, Hügel M, Kupfer T, Radacki K. The pentaphenylborole-2,6-lutidine adduct: a system with unusual thermochromic and photochromic properties. Angewandte Chemie (International Ed. in English). 50: 2833-6. PMID 21387499 DOI: 10.1002/anie.201006234  0.76
2010 Schon C, Roth W, Fischer I, Pfister J, Kaiser C, Fink RF, Engels B. Paracyclophanes as model compounds for strongly interacting pi-systems. Part 1. Pseudo-ortho-dihydroxy[2.2]paracyclophane. Physical Chemistry Chemical Physics : Pccp. 12: 9339-46. PMID 20589276 DOI: 10.1039/b925634b  0.76
2010 Braida B, Walter C, Engels B, Hiberty PC. A clear correlation between the diradical character of 1,3-dipoles and their reactivity toward ethylene or acetylene. Journal of the American Chemical Society. 132: 7631-7. PMID 20481497 DOI: 10.1021/ja100512d  0.76
2010 Paasche A, Schiller M, Schirmeister T, Engels B. Mechanistic study of the reaction of thiol-containing enzymes with alpha,beta-unsaturated carbonyl substrates by computation and chemoassays. Chemmedchem. 5: 869-80. PMID 20401893 DOI: 10.1002/cmdc.201000020  0.76
2010 Alptüzün V, Prinz M, Hörr V, Scheiber J, Radacki K, Fallarero A, Vuorela P, Engels B, Braunschweig H, Erciyas E, Holzgrabe U. Interaction of (benzylidene-hydrazono)-1,4-dihydropyridines with beta-amyloid, acetylcholine, and butyrylcholine esterases. Bioorganic & Medicinal Chemistry. 18: 2049-59. PMID 20149667 DOI: 10.1016/j.bmc.2010.01.002  0.76
2010 Schlund S, Basílio Janke EM, Weisz K, Engels B. Predicting the tautomeric equilibrium of acetylacetone in solution. I. The right answer for the wrong reason? Journal of Computational Chemistry. 31: 665-70. PMID 19557765 DOI: 10.1002/jcc.21354  0.76
2009 Zhao HM, Pfister J, Settels V, Renz M, Kaupp M, Dehm VC, Würthner F, Fink RF, Engels B. Understanding ground- and excited-state properties of perylene tetracarboxylic acid bisimide crystals by means of quantum chemical computations. Journal of the American Chemical Society. 131: 15660-8. PMID 19860479 DOI: 10.1021/ja902512e  0.76
2009 Stepanenko S, Engels B. Tabu search based strategies for conformational search. The Journal of Physical Chemistry. A. 113: 11699-705. PMID 19769347 DOI: 10.1021/jp9028084  0.76
2009 Engels B, Christl M. What controls the reactivity of 1,3-dipolar cycloadditions? Angewandte Chemie (International Ed. in English). 48: 7968-70. PMID 19760684 DOI: 10.1002/anie.200902263  0.76
2009 Christl M, Fischer H, Arnone M, Engels B. 1-Phenyl-1,2-cyclohexadiene: astoundingly high enantioselectivities on generation in a Doering-Moore-Skattebøl reaction and interception by activated olefins. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 11266-72. PMID 19746463 DOI: 10.1002/chem.200900718  0.76
2009 Paasche A, Arnone M, Fink RF, Schirmeister T, Engels B. Origin of the reactivity differences of substituted aziridines: CN vs CC bond breakages. The Journal of Organic Chemistry. 74: 5244-9. PMID 19719251 DOI: 10.1021/jo900505q  0.76
2009 Basílio Janke EM, Schlund S, Paasche A, Engels B, Dede R, Hussain I, Langer P, Rettig M, Weisz K. Tautomeric equilibria of 3-formylacetylacetone: low-temperature NMR spectroscopy and ab initio calculations. The Journal of Organic Chemistry. 74: 4878-81. PMID 19485345 DOI: 10.1021/jo9004475  0.76
2009 Mladenovic M, Arnone M, Fink RF, Engels B. Environmental effects on charge densities of biologically active molecules: do molecule crystal environments indeed approximate protein surroundings? The Journal of Physical Chemistry. B. 113: 5072-82. PMID 19320453 DOI: 10.1021/jp809537v  0.76
2009 Buback V, Mladenovic M, Engels B, Schirmeister T. Rational design of improved aziridine-based inhibitors of cysteine proteases. The Journal of Physical Chemistry. B. 113: 5282-9. PMID 19301885 DOI: 10.1021/jp810549n  0.76
2009 Christl M, Engels B. Stable five-membered-ring allenes with second-row elements only: not allenes, but zwitterions. Angewandte Chemie (International Ed. in English). 48: 1538-9; author reply. PMID 19123205 DOI: 10.1002/anie.200803476  0.76
2008 Fink RF, Seibt J, Engel V, Renz M, Kaupp M, Lochbrunner S, Zhao HM, Pfister J, Würthner F, Engels B. Exciton trapping in π-conjugated materials: A quantum-chemistry-based protocol applied to perylene bisimide dye aggregates Journal of the American Chemical Society. 130: 12858-12859. PMID 18767851 DOI: 10.1021/ja804331b  0.76
2008 Mladenovic M, Ansorg K, Fink RF, Thiel W, Schirmeister T, Engels B. Atomistic insights into the inhibition of cysteine proteases: first QM/MM calculations clarifying the stereoselectivity of epoxide-based inhibitors. The Journal of Physical Chemistry. B. 112: 11798-808. PMID 18712902 DOI: 10.1021/jp803895f  0.76
2008 Mladenovic M, Fink RF, Thiel W, Schirmeister T, Engels B. On the origin of the stabilization of the zwitterionic resting state of cysteine proteases: A theoretical study Journal of the American Chemical Society. 130: 8696-8705. PMID 18557615 DOI: 10.1021/ja711043x  0.76
2008 Braïda B, Bundhoo D, Engels B, Hiberty PC. Testing the validity of the conventional resonance model for protonated carbonyl, imine and thiocarbonyl compounds. An Ab initio valence bond study. Organic Letters. 10: 1951-4. PMID 18410122 DOI: 10.1021/ol800391d  0.76
2008 Mladenovic M, Junold K, Fink RF, Thiel W, Schirmeister T, Engels B. Atomistic insights into the inhibition of cysteine proteases: first QM/MM calculations clarifying the regiospecificity and the inhibition potency of epoxide- and aziridine-based inhibitors. The Journal of Physical Chemistry. B. 112: 5458-69. PMID 18393547 DOI: 10.1021/jp711287c  0.76
2008 Stepanenko S, Engels B. New Tabu Search based global optimization methods outline of algorithms and study of efficiency Journal of Computational Chemistry. 29: 768-780. PMID 17910004 DOI: 10.1002/jcc.20830  0.76
2008 Schlund S, Müller R, Gramann C, Engels B. Conformational analysis of arginine in gas phase-A strategy for scanning the potential energy surface effectively Journal of Computational Chemistry. 29: 407-415. PMID 17631648 DOI: 10.1002/jcc.20798  0.76
2007 Schlund S, Schmuck C, Engels B. How important is molecular rigidity for the complex stability of artificial host-guest systems? a theoretical study on self-assembly of gas-phase arginine Chemistry - a European Journal. 13: 6644-6653. PMID 17516606 DOI: 10.1002/chem.200601741  0.76
2007 Arnone M, Engels B. Rational design of substituted N-alkoxypyridine-2(1H)thiones with increased stability against daylight Journal of Physical Chemistry A. 111: 3161-3165. PMID 17402712 DOI: 10.1021/jp067352y  0.76
2007 Mladenovic M, Schirmeister T, Thiel S, Thiel W, Engels B. The importance of the active site histidine for the activity of epoxide- or aziridine-based inhibitors of cysteine proteases Chemmedchem. 2: 120-128. PMID 17066390 DOI: 10.1002/cmdc.200600159  0.76
2006 Arnone M, Engels B. Computer-aided design of promising photochemical alkoxy radical precursors Journal of Physical Chemistry A. 110: 12330-12337. PMID 17078632 DOI: 10.1021/jp063876m  0.76
2006 Vicik R, Busemann M, Gelhaus C, Stiefl N, Scheiber J, Schmitz W, Schulz F, Mladenovic M, Engels B, Leippe M, Baumann K, Schirmeister T. Aziridide-based inhibitors of cathepsin L: synthesis, inhibition activity, and docking studies. Chemmedchem. 1: 1126-41. PMID 16933358 DOI: 10.1002/cmdc.200600106  0.76
2005 Arnone M, Hartung J, Engels B. On the homolytic cleavage of the N,O bond in N-(methoxy)pyridine-2(1H)-thione and N-(methoxy)thiazole-2(3H)-thione in thermally and photochemically induced reactions: a theoretical study. The Journal of Physical Chemistry. A. 109: 5943-50. PMID 16833928 DOI: 10.1021/jp044163b  0.4
2005 Schlund S, Mladenovic M, Basílio Janke EM, Engels B, Weisz K. Geometry and cooperativity effects in adenosine-carboxylic acid complexes. Journal of the American Chemical Society. 127: 16151-8. PMID 16287303 DOI: 10.1021/ja0531430  0.76
2005 Schwarz R, Musch P, von Kamp A, Engels B, Schirmer H, Schuster S, Dandekar T. YANA - a software tool for analyzing flux modes, gene-expression and enzyme activities. Bmc Bioinformatics. 6: 135. PMID 15929789 DOI: 10.1186/1471-2105-6-135  0.76
2003 Kapková P, Stiefl N, Sürig U, Engels B, Baumann K, Holzgrabe U. Synthesis, biological activity, and docking studies of new acetylcholinesterase inhibitors of the bispyridinium type. Archiv Der Pharmazie. 336: 523-40. PMID 14639745 DOI: 10.1002/ardp.200300795  0.44
2001 Engels B, Soares Valentim AR, Peyerimhoff SD. About the Chemistry of Phosphorus Suboxides. Angewandte Chemie (International Ed. in English). 40: 378-381. PMID 29712398 DOI: 10.1002/1521-3773(20010119)40:2<378::AID-ANIE378>3.0.CO;2-7  0.68
2001 Engels B, Soares Valentim AR, Peyerimhoff SD. About the Chemistry of Phosphorus Suboxides The authors thank J. Clade, A. Tellenbach, and M. Jansen (Max-Planck-Institut, Stuttgart) for many fruitful discussions. This work was supported by the Deutsche Forschungsgesellschaft (Sonderforschungsbereich 334) and the Fonds der Chemischen Industrie. Service and computer time from the HRLZ Jülich were essential for the present study. Angewandte Chemie (International Ed. in English). 40: 378-381. PMID 11180330 DOI: 10.1002/1521-3773(20010119)40:2<378::AID-ANIE378>3.0.CO;2-7  0.68
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