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Year Citation  Score
2020 Andris E, Segers K, Mehara J, Rulíšek L, Roithová J. Closed Shell Iron(IV)-Oxo Complex with Fe-O Triple Bond: Computational Design, Synthesis, and Reactivity. Angewandte Chemie. 59: 23137-23144. PMID 32926539 DOI: 10.1002/Anie.202009347  1
2020 Bím D, Chalupský J, Culka M, Solomon EI, Rulíšek L, Srnec M. Proton-Electron Transfer to the Active Site Is Essential for the Reaction Mechanism of Soluble Δ-Desaturase. Journal of the American Chemical Society. 142: 10412-10423. PMID 32406236 DOI: 10.1021/Jacs.0C01786  0.01
2020 Culka M, Rulíšek L. Interplay between Conformational Strain and Intramolecular Interaction in Protein Structures: Which of Them Is Evolutionarily Conserved? Journal of Physical Chemistry B. 124: 3252-3260. PMID 32237747 DOI: 10.1021/Acs.Jpcb.9B11784  1
2020 Hudeček O, Benoni R, Reyes-Gutierrez PE, Culka M, Šanderová H, Hubálek M, Rulíšek L, Cvačka J, Krásný L, Cahová H. Dinucleoside polyphosphates act as 5'-RNA caps in bacteria. Nature Communications. 11: 1052. PMID 32103016 DOI: 10.1038/S41467-020-14896-8  1
2019 Novotná B, Vaneková L, Zavřel M, Buděšínský M, Dejmek M, Smola M, Gutten O, Tehrani ZA, Pimková Polidarová M, Brázdová A, Liboska R, Štěpánek I, Vavrina Z, Jandušík T, Nencka R, et al. Enzymatic Preparation of 2'-5', 3'-5'Cyclic Dinucleotides, Their Binding Properties to STING Adaptor Protein, and Structure/Activity Correlations. Journal of Medicinal Chemistry. PMID 31715099 DOI: 10.1021/Acs.Jmedchem.9B01062  1
2019 Culka M, Rulíšek L. Factors Stabilizing β-Sheets in Protein Structures from a Quantum-Chemical Perspective. Journal of Physical Chemistry B. 123: 6453-6461. PMID 31287693 DOI: 10.1021/Acs.Jpcb.9B04866  1
2019 Ajenjo J, Klepetářová B, Greenhall M, Bím D, Culka M, Rulíšek L, Beier P. Preparation of (Pentafluorosulfanyl)benzenes by Direct Fluorination of Diaryldisulfides: Synthetic Approach and Mechanistic Aspects. Chemistry: a European Journal. 25: 11375-11382. PMID 31231878 DOI: 10.1002/Chem.201902651  1
2019 Pour M, Brůža Z, Kratochvíl J, Harvey JN, Rulíšek L, Nováková L, Maříková J, Kuneš J, Kočovský P. A New Insight into the Stereoelectronic Control of the Pd(0)-Catalyzed Allylic Substitution: Application for the Synthesis of Multisubstituted Pyran-2-ones via an Unusual 1,3-Transposition. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30897237 DOI: 10.1002/Chem.201900323  1
2019 Culka M, Galgonek J, Vymětal J, Vondrasek J, Rulíšek L. Towards Ab Initio Protein Folding: Inherent Secondary Structure Propensity of Short Peptides from the Bioinformatics and Quantum-Chemical Perspective. The Journal of Physical Chemistry. B. PMID 30645123 DOI: 10.1021/Acs.Jpcb.8B09245  1
2019 Straka M, Andris E, Vícha J, Růžička A, Roithová J, Rulíšek L. Spectroscopic and Computational Evidence of Intramolecular AuI⋅⋅⋅H+−N Hydrogen Bonding Angewandte Chemie. 58: 2011-2016. PMID 30600866 DOI: 10.1002/Anie.201811982  1
2019 Novotna B, Vanekova L, Zavrel M, Budesinsky M, Dejmek M, Smola M, Gutten O, Tehrani ZA, Polidarova MP, Brazdova A, Liboska R, Stepanek I, Vavrina Z, Jandusik T, Nencka R, et al. Enzymatic Preparation of 2'-5', 3'-5'Cyclic Dinucleotides, Their Binding Properties to STING Adaptor Protein, and Structure/Activity Correlations. Journal of Medicinal Chemistry. DOI: 10.2210/Pdb6S27/Pdb  1
2019 Kaleta J, Šimková L, Liška A, Bím D, Madridejos JM, Pohl R, Rulíšek L, Michl J, Ludvík J. Preparation and redox properties of fluorinated 1,3-diphenylisobenzofurans Electrochimica Acta. 321: 134659. DOI: 10.1016/J.Electacta.2019.134659  0.01
2019 Brůža Z, Kratochvíl J, Harvey JN, Rulíšek L, Nováková L, Maříková J, Kuneš J, Kočovský P, Pour M. Cover Feature: A New Insight into the Stereoelectronic Control of the Pd 0 ‐Catalyzed Allylic Substitution: Application for the Synthesis of Multisubstituted Pyran‐2‐ones via an Unusual 1,3‐Transposition (Chem. Eur. J. 34/2019) Chemistry – a European Journal. 25: 7955-7955. DOI: 10.1002/Chem.201901743  0.01
2018 Barinka C, Novakova Z, Hin N, Bím D, Ferraris DV, Duvall B, Kabarriti G, Tsukamoto R, Budesinsky M, Motlova L, Rojas C, Slusher BS, Rokob TA, Rulíšek L, Tsukamoto T. Structural and computational basis for potent inhibition of glutamate carboxypeptidase II by carbamate-based inhibitors. Bioorganic & Medicinal Chemistry. PMID 30552009 DOI: 10.1016/J.Bmc.2018.11.022  1
2018 Bím D, Maldonado-Domínguez M, Rulíšek L, Srnec M. Beyond the classical thermodynamic contributions to hydrogen atom abstraction reactivity. Proceedings of the National Academy of Sciences of the United States of America. 115: 201806399. PMID 30254163 DOI: 10.1073/Pnas.1806399115  1
2018 Nguyen HTH, Andrikopoulos PC, Rulíšek L, Shaffer CJ, Tureček F. Photodissociative Cross-Linking of Non-covalent Peptide-Peptide Ion Complexes in the Gas Phase. Journal of the American Society For Mass Spectrometry. PMID 29736598 DOI: 10.1007/S13361-018-1980-4  1
2018 Řezáč J, Bím D, Gutten O, Rulíšek L. Towards Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set. Journal of Chemical Theory and Computation. PMID 29461829 DOI: 10.1021/Acs.Jctc.7B01074  1
2018 Andris E, Andrikopoulos P, Schulz J, Turek J, Růžička A, Roithová J, Rulíšek L. Aurophilic Interactions in [L Au X]…[L' Au X] Dimers: Calibration by Experiment and Theory. Journal of the American Chemical Society. PMID 29334454 DOI: 10.1021/Jacs.7B12509  1
2018 Bím D, Rulíšek L, Srnec M. Computational Electrochemistry as a Reliable Probe of Experimentally Elusive Mononuclear Nonheme Iron Species Journal of Physical Chemistry C. 122: 10773-10782. DOI: 10.1021/Acs.Jpcc.8B02698  1
2017 Gutten O, Bím D, Řezáč J, Rulíšek L. Macrocycle Conformational Sampling by DFT-D3/COSMO-RS Methodology. Journal of Chemical Information and Modeling. PMID 29182321 DOI: 10.1021/Acs.Jcim.7B00453  1
2017 Nguyen HTH, Andrikopoulos PC, Bim D, Rulisek L, Dang A, Turecek F. Radical Reactions Affecting Polar Groups in Threonine Peptide Ions. The Journal of Physical Chemistry. B. PMID 28613881 DOI: 10.1021/Acs.Jpcb.7B04661  1
2017 Skořepová E, Bím D, Hušák M, Klimeš J, Chatziadi A, Ridvan L, Boleslavská T, Beránek J, Šebek P, Rulíšek L. Increase in Solubility of Poorly-Ionizable Pharmaceuticals by Salt Formation: A Case of Agomelatine Sulfonates Crystal Growth & Design. 17: 5283-5294. DOI: 10.1021/Acs.Cgd.7B00805  1
2016 Dziuba D, Pospíšil P, Matyašovský J, Brynda J, Nachtigallová D, Rulíšek L, Pohl R, Hof M, Hocek M. Solvatochromic fluorene-linked nucleoside and DNA as color-changing fluorescent probes for sensing interactions. Chemical Science. 7: 5775-5785. PMID 30034716 DOI: 10.1039/C6Sc02548J  1
2016 Bím D, Svobodová E, Eigner V, Rulíšek L, Hodačová J. Copper(II) and Zinc(II) Complexes of Conformationally Constrained Polyazamacrocycles as Efficient Catalysts for RNA Model Substrate Cleavage in Aqueous Solution at Physiological pH. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27310481 DOI: 10.1002/Chem.201601175  1
2016 Rokob TA, Chalupský J, Bím D, Andrikopoulos PC, Srnec M, Rulíšek L. Mono- and binuclear non-heme iron chemistry from a theoretical perspective Journal of Biological Inorganic Chemistry. 21: 619-644. PMID 27229513 DOI: 10.1007/S00775-016-1357-8  1
2016 Navrátil M, Tykvart J, Schimer J, Pachl P, Navrátil V, Rokob TA, Hlouchová K, Rulíšek L, Konvalinka J. Comparison of human glutamate carboxypeptidases II and III reveals their divergent substrate specificities. The Febs Journal. PMID 27208881 DOI: 10.1111/Febs.13761  1
2016 Shaffer CJ, Andrikopoulos PC, Řezáč J, Rulíšek L, Tureček F. Efficient Covalent Bond Formation in Gas-Phase Peptide-Peptide Ion Complexes with the Photoleucine Stapler. Journal of the American Society For Mass Spectrometry. PMID 26817657 DOI: 10.1007/S13361-016-1338-8  1
2016 Bím D, Rulíšek L, Srnec M. Accurate Prediction of One-Electron Reduction Potentials in Aqueous Solution by Variable-Temperature H-Atom Addition/Abstraction Methodology. Journal of Physical Chemistry Letters. 7: 7-13. PMID 26647144 DOI: 10.1021/Acs.Jpclett.5B02452  1
2016 Fanfrlík J, Sedlak R, Pecina A, Rulíšek L, Dostál L, Moncóľ J, Růžička A, Hobza P. The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(III) heteroboroxine complex is not supported by quantum mechanical calculations. Dalton Transactions (Cambridge, England : 2003). 45: 462-5. PMID 26600006 DOI: 10.1039/C5Dt04381F  1
2016 Turek J, Růžičková Z, Tloušťová E, Mertlíková-Kaiserová H, Günterová J, Rulíšek L, Růžička A. 1,2,4-Triazole-based N-heterocyclic carbene complexes of gold(I): Synthesis, characterization and biological activity Applied Organometallic Chemistry. DOI: 10.1002/Aoc.3434  1
2015 David T, Kubíček V, Gutten O, Lubal P, Kotek J, Pietzsch HJ, Rulíšek L, Hermann P. Cyclam Derivatives with a Bis(phosphinate) or a Phosphinato-Phosphonate Pendant Arm: Ligands for Fast and Efficient Copper(II) Complexation for Nuclear Medical Applications. Inorganic Chemistry. PMID 26615961 DOI: 10.1021/Acs.Inorgchem.5B01791  1
2015 Kabeshov MA, Kysilka O, Rulíšek L, Suleimanov YV, Bella M, Malkov AV, Ko?ovský P. Cross-Aldol Reaction of Isatin with Acetone Catalyzed by Leucinol: A Mechanistic Investigation. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26147182 DOI: 10.1002/Chem.201500536  1
2015 Li J, Farrokhnia M, Rulíšek L, Ryde U. Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods. The Journal of Physical Chemistry. B. PMID 26039490 DOI: 10.1021/Acs.Jpcb.5B02864  1
2015 Gutten O, Rulíšek L. How simple is too simple? Computational perspective on importance of second-shell environment for metal-ion selectivity Physical Chemistry Chemical Physics. 17: 14393-14404. PMID 25785686 DOI: 10.1039/C4Cp04876H  1
2015 Akdag A, Wahab A, Beran P, Rulíšek L, Dron PI, Ludvík J, Michl J. Covalent dimers of 1,3-diphenylisobenzofuran for singlet fission: synthesis and electrochemistry. The Journal of Organic Chemistry. 80: 80-9. PMID 25384731 DOI: 10.1021/Jo502004R  1
2015 Kabeshov MA, Kysilka O, Rulíšek L, Suleimanov YV, Bella M, Malkov AV, Kočovský P. Inside Back Cover: Cross‐Aldol Reaction of Isatin with Acetone Catalyzed by Leucinol: A Mechanistic Investigation (Chem. Eur. J. 34/2015) Chemistry: a European Journal. 21: 12203-12203. DOI: 10.1002/Chem.201590155  1
2014 Chalupský J, Rokob TA, Kurashige Y, Yanai T, Solomon EI, Rulíšek L, Srnec M. Reactivity of the binuclear non-heme iron active site of Δ⁹ desaturase studied by large-scale multireference ab initio calculations. Journal of the American Chemical Society. 136: 15977-91. PMID 25313991 DOI: 10.1021/Ja506934K  1
2014 Czene A, Tóth E, Németh E, Otten H, Poulsen JC, Christensen HE, Rulíšek L, Nagata K, Larsen S, Gyurcsik B. A new insight into the zinc-dependent DNA-cleavage by the colicin E7 nuclease: a crystallographic and computational study. Metallomics : Integrated Biometal Science. 6: 2090-9. PMID 25179124 DOI: 10.1039/C4Mt00195H  0.01
2014 Trujillo C, Sánchez‐Sanz G, Karpavičienė I, Jahn U, Čikotienė I, Rulíšek L. Divergent Pathways and Competitive Mechanisms of Metathesis Reactions between 3‐Arylprop‐2‐ynyl Esters and Aldehydes: An Experimental and Theoretical Study Chemistry: a European Journal. 20: 10360-10370. PMID 25043400 DOI: 10.1002/Chem.201402551  1
2014 Opekar S, Pohl R, Beran P, Rulíšek L, Beier P. Diethyl Fluoronitromethylphosphonate: Synthesis and Application in Nucleophilic Fluoroalkyl Additions Chemistry: a European Journal. 20: 1453-1458. PMID 24356946 DOI: 10.1002/Chem.201303817  1
2014 Váňa J, Roithová J, Kotora M, Beran P, Rulíšek L, Kočovský P. Proton Affinities of Organocatalysts Derived from Pyridine N-oxide Croatica Chemica Acta. 87: 349-356. DOI: 10.5562/Cca2447  1
2014 Tarábek J, Klusáčková M, Janda P, Tarábková H, Rulíšek L, Plšek J. Spontaneous Adsorption of a Co-Phthalocyanine Ionic Derivative on HOPG. An In Situ EPR Study Journal of Physical Chemistry C. 118: 4198-4206. DOI: 10.1021/Jp410851K  0.01
2013 Napagoda M, Rulíšek L, Jančařík A, Klívar J, Šámal M, Stará IG, Starý I, Šolínová V, Kašička V, Svatoš A. Azahelicene Superbases as MAILD Matrices for Acidic Analytes. Chempluschem. 78: 937-942. PMID 31986738 DOI: 10.1002/Cplu.201300258  1
2013 Navrátil V, Klusák V, Rulíšek L. Theoretical Aspects of Hydrolysis of Peptide Bonds by Zinc Metalloenzymes Chemistry: a European Journal. 19: 16634-16645. PMID 24194391 DOI: 10.1002/Chem.201302663  1
2013 Gutten O, Rulíšek L. Predicting the Stability Constants of Metal-Ion Complexes from First Principles Inorganic Chemistry. 52: 10347-10355. PMID 24000817 DOI: 10.1021/Ic401037X  1
2013 Malkov AV, Ston?ius S, Bell M, Castelluzzo F, Ramírez-López P, Biedermannová L, Langer V, Rulíšek L, Ko?ovský P. Mechanistic dichotomy in the asymmetric allylation of aldehydes with allyltrichlorosilanes catalyzed by chiral pyridine N-oxides. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 9167-85. PMID 23744629 DOI: 10.1002/Chem.201203817  0.01
2013 Tsybizova A, Rulíšek L, Schröder D, Rokob TA. Coordination and bond activation in complexes of regioisomeric phenylpyridines with the nickel(II) chloride cation in the gas phase. Journal of Physical Chemistry A. 117: 1171-1180. PMID 22891925 DOI: 10.1021/Jp3052455  1
2013 Rulíšek L. On the Accuracy of Calculated Reduction Potentials of Selected Group 8 (Fe, Ru, and Os) Octahedral Complexes Journal of Physical Chemistry C. 117: 16871-16877. DOI: 10.1021/Jp406772U  0.01
2013 RulíŠek L, Ryde U. Theoretical studies of the active-site structure, spectroscopic and thermodynamic properties, and reaction mechanism of multicopper oxidases Coordination Chemistry Reviews. 257: 445-458. DOI: 10.1016/J.Ccr.2012.04.019  1
2012 Grishina A, Stanchev S, Kumprecht L, Buděšínský M, Pojarová M, Dušek M, Rumlová M, Křížová I, Rulíšek L, Kraus T. β-Cyclodextrin duplexes that are connected through two disulfide bonds: potent hosts for the complexation of organic molecules. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 12292-304. PMID 22915339 DOI: 10.1002/Chem.201201239  1
2012 Khobragade DA, Mahamulkar SG, Pospíšil L, Císařová I, Rulíšek L, Jahn U. Acceptor-substituted ferrocenium salts as strong, single-electron oxidants: synthesis, electrochemistry, theoretical investigations, and initial synthetic application. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 12267-77. PMID 22899019 DOI: 10.1002/Chem.201201499  1
2012 Rokob TA, Srnec M, Rulíšek L. Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives Dalton Transactions. 41: 5754-5768. PMID 22434267 DOI: 10.1039/C2Dt12423H  1
2012 Rokob TA, Rulíšek L. Curvature correction for microiterative optimizations with QM/MM electronic embedding Journal of Computational Chemistry. 33: 1197-1206. PMID 22344958 DOI: 10.1002/Jcc.22951  1
2012 Srnec M, Rokob TA, Schwartz JK, Kwak Y, Rulíšek L, Solomon EI. Structural and spectroscopic properties of the peroxodiferric intermediate of ricinus communis soluble Δ 9 desaturase Inorganic Chemistry. 51: 2806-2820. PMID 22332845 DOI: 10.1021/Ic2018067  1
2012 Riedl J, Pohl R, Rulíšek L, Hocek M. Synthesis and photophysical properties of biaryl-substituted nucleos(t)ides. Polymerase synthesis of DNA probes bearing solvatochromic and pH-sensitive dual fluorescent and 19F NMR labels. The Journal of Organic Chemistry. 77: 1026-44. PMID 22148188 DOI: 10.1021/Jo202321G  1
2012 Chua CK, Pumera M, Rulíšek L. Reduction Pathways of 2,4,6-Trinitrotoluene: An Electrochemical and Theoretical Study Journal of Physical Chemistry C. 116: 4243-4251. DOI: 10.1021/Jp209631X  1
2012 Shleev S, Andoralov V, Falk M, Reimann CT, Ruzgas T, Srnec M, Ryde U, Rulíšek L. On the Possibility of Uphill Intramolecular Electron Transfer in Multicopper Oxidases: Electrochemical and Quantum Chemical Study of Bilirubin Oxidase Electroanalysis. 24: 1524-1540. DOI: 10.1002/Elan.201200188  1
2011 Heimdal J, Kaukonen M, Srnec M, Rulíšek L, Ryde U. Reduction potentials and acidity constants of Mn superoxide dismutase calculated by QM/MM free-energy methods. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3337-47. PMID 21960467 DOI: 10.1002/Cphc.201100339  1
2011 Hu L, Farrokhnia M, Heimdal J, Shleev S, Rulíšek L, Ryde U. Reorganization energy for internal electron transfer in multicopper oxidases. The Journal of Physical Chemistry. B. 115: 13111-26. PMID 21955325 DOI: 10.1021/Jp205897Z  1
2011 Rokob TA, Rulíšek L, Šrogl J, Révész Á, Zins EL, Schröder D. On the mechanism of the copper-mediated C-S bond formation in the intramolecular disproportionation of imine disulfides. Inorganic Chemistry. 50: 9968-79. PMID 21932764 DOI: 10.1021/Ic200442S  1
2011 Plechanovová A, Byun Y, Alquicer G, Skultétyová L, Mlčochová P, Němcová A, Kim HJ, Navrátil M, Mease R, Lubkowski J, Pomper M, Konvalinka J, Rulíšek L, Bařinka C. Novel substrate-based inhibitors of human glutamate carboxypeptidase II with enhanced lipophilicity. Journal of Medicinal Chemistry. 54: 7535-46. PMID 21923190 DOI: 10.1021/Jm200807M  1
2011 Gutten O, Beššeová I, Rulíšek L. Interaction of metal ions with biomolecular ligands: how accurate are calculated free energies associated with metal ion complexation? Journal of Physical Chemistry A. 115: 11394-11402. PMID 21888367 DOI: 10.1021/Jp205442P  1
2011 Srnec M, Ryde U, Rulísek L. Reductive cleavage of the O-O bond in multicopper oxidases: a QM/MM and QM study. Faraday Discussions. 148: 41-53; discussion 97. PMID 21322476 DOI: 10.1039/C004476H  1
2011 Pohl R, Rulíšek L, Rejman D. The stability and reactivity of activated acryloylcarbamates as reagents for the synthesis of N‐1 substituted thymine and uracil – an NMR and DFT study Journal of Physical Organic Chemistry. 24: 423-430. DOI: 10.1002/Poc.1775  1
2010 Vancoillie S, Chalupský J, Ryde U, Solomon EI, Pierloot K, Neese F, Rulísek L. Multireference ab initio calculations of g tensors for trinuclear copper clusters in multicopper oxidases. The Journal of Physical Chemistry. B. 114: 7692-702. PMID 20469875 DOI: 10.1021/Jp103098R  0.48
2010 Lepšík M, Srnec M, Plešek J, Buděšínský M, Klepetářová B, Hnyk D, Grüner B, Rulíšek L. Thiocyanation of closo-Dodecaborate B12H122−. A Novel Synthetic Route and Theoretical Elucidation of the Reaction Mechanism Inorganic Chemistry. 49: 5040-5048. PMID 20426407 DOI: 10.1021/Ic100206Y  1
2009 Sehnal P, Stará IG, Saman D, Tichy M, Mísek J, Cvacka J, Rulísek L, Chocholousová J, Vacek J, Goryl G, Szymonski M, Císarová I, Stary I. An organometallic route to long helicenes. Proceedings of the National Academy of Sciences of the United States of America. 106: 13169-74. PMID 19633186 DOI: 10.1073/Pnas.0902612106  1
2009 Shroff R, Rulísek L, Doubsky J, Svatos A. Acid-base-driven matrix-assisted mass spectrometry for targeted metabolomics. Proceedings of the National Academy of Sciences of the United States of America. 106: 10092-6. PMID 19520825 DOI: 10.1073/Pnas.0900914106  1
2009 Vancoillie S, Rulísek L, Neese F, Pierloot K. Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculations. The Journal of Physical Chemistry. A. 113: 6149-57. PMID 19413285 DOI: 10.1021/Jp900822V  1
2009 Srnec M, Aquilante F, Ryde U, Rulísek L. Reaction mechanism of manganese superoxide dismutase studied by combined quantum and molecular mechanical calculations and multiconfigurational methods. The Journal of Physical Chemistry. B. 113: 6074-86. PMID 19344143 DOI: 10.1021/Jp810247U  1
2009 Klusak V, Barinka C, Plechanovova A, Mlcochova P, Konvalinka J, Rulisek L, Lubkowski J. Reaction mechanism of glutamate carboxypeptidase II revealed by mutagenesis, X-ray crystallography, and computational methods. Biochemistry. 48: 4126-4138. PMID 19301871 DOI: 10.1021/Bi900220S  1
2009 Lepšík M, Srnec M, Hnyk D, Grüner B, Plešek J, Havlas Z, Rulíšek L. exo-Substituent effects in halogenated icosahedral (B12H122–) and octahedral (B6H62–) closo-borane skeletons: chemical reactivity studied by experimental and quantum chemical methods Collection of Czechoslovak Chemical Communications. 74: 1-27. DOI: 10.1135/Cccc2008189  1
2009 Andronova A, Szydlo F, Teplý F, Tobrmanová M, Volot A, Stará IG, Starý I, Rulíšek L, Šaman D, Cvačka J, Fiedler P, Vojtíšek P. The quest for alternative routes to racemic and nonracemic azahelicene derivatives Collection of Czechoslovak Chemical Communications. 74: 189-215. DOI: 10.1135/Cccc2008180  1
2009 Sehnal P, Stará IG, Šaman D, Tichý M, Míšek J, Cvačka J, Rulíšek L, Chocholšouova J, Vacek J, Goryl G, Szymonski M, Císařová I, Star I. Long Helicenes by Alkyne Cycloisomerization Synfacts. 2009: 1221-1221. DOI: 10.1055/S-0029-1218094  1
2008 Banás P, Rulísek L, Hánosová V, Svozil D, Walter NG, Sponer J, Otyepka M. General base catalysis for cleavage by the active-site cytosine of the hepatitis delta virus ribozyme: QM/MM calculations establish chemical feasibility. The Journal of Physical Chemistry. B. 112: 11177-87. PMID 18686993 DOI: 10.1021/Jp802592Z  0.04
2008 Srnec M, Chalupský J, Fojta M, Zendlová L, Havran L, Hocek M, Kývala M, Rulíšek L. Effect of Spin−Orbit Coupling on Reduction Potentials of Octahedral Ruthenium(II/III) and Osmium(II/III) Complexes Journal of the American Chemical Society. 130: 10947-10954. PMID 18646850 DOI: 10.1021/Ja800616S  1
2008 Kožíšek M, Svatoš A, Buděšínský M, Muck A, Bauer MC, Kotrba P, Ruml T, Havlas Z, Linse S, Rulíšek L. Molecular design of specific metal-binding peptide sequences from protein fragments: Theory and experiment Chemistry - a European Journal. 14: 7836-7846. PMID 18633954 DOI: 10.1002/Chem.200800178  1
2008 Malkov AV, Ramírez-López P, Biedermannová L, Rulísek L, Dufková L, Kotora M, Zhu F, Kocovský P. On the mechanism of asymmetric allylation of aldehydes with allyltrichlorosilanes catalyzed by QUINOX, a chiral isoquinoline N-oxide. Journal of the American Chemical Society. 130: 5341-8. PMID 18341275 DOI: 10.1021/Ja711338Q  1
2008 Sehnal P, Krausova Z, Teplý F, Stara IG, Starý I, Rulísek L, Saman D, Císarova I. On the origin of diastereoselectivity in [2 + 2 + 2] cycloisomerization of chiral triynes: controlling helicity of helicene-like compounds by thermodynamic factors. The Journal of Organic Chemistry. 73: 2074-82. PMID 18284251 DOI: 10.1021/Jo701997P  1
2008 Valdés H, Klusák V, Pitonák M, Exner O, Starý I, Hobza P, Rulísek L. Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe-Gly-Phe tripeptide. Journal of Computational Chemistry. 29: 861-70. PMID 17963233 DOI: 10.1002/Jcc.20841  1
2008 Srnec M, Chalupský J, Rulíšek L. Are Octahedral Ruthenium(II/III) and Osmium(II/III) Complexes Always Low-Spin? Collection of Czechoslovak Chemical Communications. 73: 1231-1244. DOI: 10.1135/Cccc20081231  1
2008 Babiak P, Němcová A, Rulíšek L, Beier P. On the miscibility of ethers and perfluorocarbons: An experimental and theoretical study Journal of Fluorine Chemistry. 129: 397-401. DOI: 10.1016/J.Jfluchem.2008.01.014  1
2007 Král V, Mader P, Collard R, Fábry M, Hořejší M, Řezáčová P, Kožíšek M, Závada J, Sedláček J, Rulíšek L, Brynda J. Stabilization of antibody structure upon association to a human carbonic anhydrase IX epitope studied by X-ray crystallography, microcalorimetry, and molecular dynamics simulations. Proteins. 71: 1275-1287. PMID 18041760 DOI: 10.1002/Prot.21821  1
2007 Mlcochová P, Plechanovová A, Barinka C, Mahadevan D, Saldanha JW, Rulísek L, Konvalinka J. Mapping of the active site of glutamate carboxypeptidase II by site-directed mutagenesis. The Febs Journal. 274: 4731-41. PMID 17714508 DOI: 10.1111/J.1742-4658.2007.06021.X  1
2007 Jagoda-Cwiklik B, Jungwirth P, Rulísek L, Milko P, Roithová J, Lemaire J, Maitre P, Ortega JM, Schröder D. Micro-hydration of the MgNO3+ cation in the gas phase. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 1629-39. PMID 17600797 DOI: 10.1002/Cphc.200700196  1
2007 Ryde U, Hsiao YW, Rulísek L, Solomon EI. Identification of the peroxy adduct in multicopper oxidases by a combination of computational chemistry and extended X-ray absorption fine-structure measurements. Journal of the American Chemical Society. 129: 726-7. PMID 17243785 DOI: 10.1021/Ja062954G  0.6
2007 Rulíšek L, Exner O, Cwiklik L, Jungwirth P, Starý I, Pospíšil L, Havlas Z. On the Convergence of the Physicochemical Properties of [n]Helicenes The Journal of Physical Chemistry C. 111: 14948-14955. DOI: 10.1021/Jp075129A  0.01
2007 Vrábel M, Hocek M, Havran L, Fojta M, Votruba I, Klepetářová B, Pohl R, Rulíšek L, Zendlová L, Hobza P, Shih I, Mabery E, Mackman R. Purines Bearing Phenanthroline or Bipyridine Ligands and Their RuII Complexes in Position 8 as Model Compounds for Electrochemical DNA Labeling – Synthesis, Crystal Structure, Electrochemistry, Quantum Chemical Calculations, Cytostatic and Antiviral Activity European Journal of Inorganic Chemistry. 2007: 1752-1769. DOI: 10.1002/Ejic.200700030  1
2006 Hlouchová K, Bařinka C, Klusák V, Šácha P, Mlčochová P, Majer P, Rulíšek L, Konvalinka J. Biochemical characterization of human glutamate carboxypeptidase III. Journal of Neurochemistry. 101: 682-696. PMID 17241121 DOI: 10.1111/J.1471-4159.2006.04341.X  1
2006 Chalupský J, Neese F, Solomon EI, Ryde U, Rulísek L. Multireference ab initio calculations on reaction intermediates of the multicopper oxidases. Inorganic Chemistry. 45: 11051-9. PMID 17173465 DOI: 10.1021/Ic0619512  1
2006 Rulísek L, Jensen KP, Lundgren K, Ryde U. The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations. Journal of Computational Chemistry. 27: 1398-414. PMID 16802319 DOI: 10.1002/Jcc.20450  1
2006 Rulísek L, Ryde U. Structure of reduced and oxidized manganese superoxide dismutase: a combined computational and experimental approach. The Journal of Physical Chemistry. B. 110: 11511-8. PMID 16771427 DOI: 10.1021/Jp057295T  1
2006 Pumera M, Rulíšek L. Structures of inclusion complexes of halogenbenzoic acids and α-cyclodextrin based on AM1 calculations Journal of Molecular Modeling. 12: 799-803. PMID 16496193 DOI: 10.1007/S00894-005-0082-Y  1
2006 Starý I, Stará IG, Alexandrová Z, Sehnal P, Teplý F, Šaman D, Rulíšek L. Helicity control in the synthesis of helicenes and related compounds Pure and Applied Chemistry. 78: 495-499. DOI: 10.1351/Pac200678020495  1
2005 Rulísek L, Solomon EI, Ryde U. A combined quantum and molecular mechanical study of the O2 reductive cleavage in the catalytic cycle of multicopper oxidases. Inorganic Chemistry. 44: 5612-28. PMID 16060610 DOI: 10.1021/Ic050092Z  1
2005 Rulísek L, Sebek P, Havlas Z, Hrabal R, Capek P, Svatos A. An experimental and theoretical study of stereoselectivity of furan-maleic anhydride and furan-maleimide diels-alder reactions. The Journal of Organic Chemistry. 70: 6295-302. PMID 16050690 DOI: 10.1021/Jo050759Z  1
2003 Rulisek L, Havlas Z. Theoretical Studies of Metal Ion Selectivity. 3. A Theoretical Design of the Most Specific Combinations of Functional Groups Representing Amino Acid Side Chains for the Selected Metal Ions (Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+)† Journal of Physical Chemistry B. 107: 2376-2385. DOI: 10.1021/Jp026951B  1
2003 Rulíšek L, Havlas Z. Using DFT methods for the prediction of the structure and energetics of metal‐binding sites in metalloproteins International Journal of Quantum Chemistry. 91: 504-510. DOI: 10.1002/Qua.10442  1
2002 Teplý F, Stará IG, Starý I, Kollárovic A, Saman D, Rulísek L, Fiedler P. Synthesis of [5]-, [6]-, and [7]helicene via Ni(0)- or Co(I)-catalyzed isomerization of aromatic cis,cis-dienetriynes. Journal of the American Chemical Society. 124: 9175-80. PMID 12149022 DOI: 10.1021/Ja0259584  1
2002 Rulisek L, Havlas Z. Theoretical Studies of Metal Ion Selectivity.† 2. DFT Calculations of Complexation Energies of Selected Transition Metal Ions (Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+) in Metal-Binding Sites of Metalloproteins Journal of Physical Chemistry A. 106: 3855-3866. DOI: 10.1021/Jp013951N  1
1999 Rulíšek L, Havlas Z. Ab Initio Calculations Of Monosubstituted (Ch3Oh, Ch3Sh, Nh3) Hydrated Ions Of Zn2+ And Ni2+ Journal of Physical Chemistry A. 103: 1634-1639. DOI: 10.1021/Jp983540F  1
1998 Rulísek L, Havlas Z, Hermánek S, Plesek J. Regular polyhedral molecules. P20 and its inclusion compounds Canadian Journal of Chemistry. 76: 1274-1279. DOI: 10.1139/V98-157  1
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