Search Results - "Suhai, Sándor"

Infrared Spectroscopy and Theoretical Studies on Gas-Phase Protonated Leu-enkephalin and Its Fragments:  Direct Experimental Evidence for the Mobile Proton by Polfer, Nick C, Oomens, Jos, Suhai, Sándor, Paizs, Béla

“…The gas-phase structures of the protonated pentapeptide Leu-enkephalin and its main collision-induced dissociation (CID) product ions, b 4 and a 4, are…”
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Sequence-Scrambling Fragmentation Pathways of Protonated Peptides by Bleiholder, Christian, Osburn, Sandra, Williams, Todd D, Suhai, Sándor, Van Stipdonk, Michael, Harrison, Alex G, Paizs, Béla

“…The gas-phase structures and fragmentation pathways of the N-terminal b and a fragments of YAGFL-NH2, AGLFY-NH2, GFLYA-NH2, FLYAG-NH2, and LYAGF-NH2 were…”
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Proton-Driven Amide Bond-Cleavage Pathways of Gas-Phase Peptide Ions Lacking Mobile Protons by Bythell, Benjamin J, Suhai, Sándor, Somogyi, Árpád, Paizs, Béla

“…The mobile proton model ( Dongré A. R. ; Jones J. L. ; Somogyi A. ; Wysocki V. H. J. Am. Chem. Soc. 1996, 118, 8365−8374 ) of peptide fragmentation states…”
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Revising the Proton Affinity Scale of the Naturally Occurring α-Amino Acids by Bleiholder, Christian, Suhai, Sándor, Paizs, Béla

“…The proton affinities (PA) of the 20 naturally occurring α-amino acids (AA) have been determined computationally by means of density functional theory (DFT)…”
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Key Role of Active-Site Water Molecules in Bacteriorhodopsin Proton-Transfer Reactions by Bondar, Ana-Nicoleta, Baudry, Jerome, Suhai, Sándor, Fischer, Stefan, Smith, Jeremy C

“…The functional mechanism of the light-driven proton pump protein bacteriorhodopsin depends on the location of water molecules in the active site at various…”
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Gas-Phase Structure and Fragmentation Pathways of Singly Protonated Peptides with N-Terminal Arginine by Bythell, Benjamin J., Csonka, István P., Suhai, Sándor, Barofsky, Douglas F., Paizs, Béla

“…The gas-phase structures and fragmentation pathways of the singly protonated peptide arginylglycylaspartic acid (RGD) are investigated by means of…”
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Towards Understanding the Tandem Mass Spectra of Protonated Oligopeptides. 2: The Proline Effect in Collision-Induced Dissociation of Protonated Ala-Ala-Xxx-Pro-Ala (Xxx = Ala, Ser, Leu, Val, Phe, and Trp) by Bleiholder, Christian, Suhai, Sándor, Harrison, Alex G., Paizs, Béla

“…The product ion spectra of proline-containing peptides are commonly dominated by y n ions generated by cleavage at the N-terminal side of proline residues…”
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Using the miraEST assembler for reliable and automated mRNA transcript assembly and SNP detection in sequenced ESTs by Chevreux, Bastien, Pfisterer, Thomas, Drescher, Bernd, Driesel, Albert J, Müller, Werner E G, Wetter, Thomas, Suhai, Sándor

“…We present an EST sequence assembler that specializes in reconstruction of pristine mRNA transcripts, while at the same time detecting and classifying single…”
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Vibrational Spectroscopy and Conformational Structure of Protonated Polyalanine Peptides Isolated in the Gas Phase by Vaden, Timothy D, de Boer, Tjalling S. J. A, Simons, John P, Snoek, Lavina C, Suhai, Sándor, Paizs, Béla

“…The conformational structures of protonated polyalanine peptides, AlanH+, have been investigated in the gas phase for n = 3, 4, 5, and 7 using a combination of…”
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Stepwise Solvation of an Amino Acid:  The Appearance of Zwitterionic Structures by Blom, Martine N, Compagnon, Isabelle, Polfer, Nick C, von Helden, Gert, Meijer, Gerard, Suhai, Sándor, Paizs, Béla, Oomens, Jos

“…How many solvent molecules are required to solvate an amino acid? This apparently simple question, which relates to the number of solvent molecules necessary…”
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Binding of Gold Clusters with DNA Base Pairs:  A Density Functional Study of Neutral and Anionic GC−Au n and AT−Au n (n = 4, 8) Complexes by Kumar, Anil, Mishra, P. C, Suhai, Sándor

“…Binding of clusters of gold atoms (Au) with the guanine−cytosine (GC) and adenine−thymine (AT) Watson−Crick DNA base pairs was studied using the density…”
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Infrared Fingerprint Spectroscopy and Theoretical Studies of Potassium Ion Tagged Amino Acids and Peptides in the Gas Phase by Polfer, Nick C, Paizs, Béla, Snoek, Lavina C, Compagnon, Isabelle, Suhai, Sándor, Meijer, Gerard, von Helden, Gert, Oomens, Jos

“…Infrared multiple-photon dissociation spectroscopy is effected on the K+ tagged aromatic amino acids tyrosine and phenylalanine, as well as the K+ tagged…”
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Key Role of Electrostatic Interactions in Bacteriorhodopsin Proton Transfer by Bondar, Ana-Nicoleta, Fischer, Stefan, Smith, Jeremy C, Elstner, Marcus, Suhai, Sándor

“…The first proton transport step following photon absorption in bacteriorhodopsin is from the 13-cis retinal Schiff base to Asp85. Configurational and energetic…”
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Intercalators. 1. Nature of Stacking Interactions between Intercalators (Ethidium, Daunomycin, Ellipticine, and 4‘,6-Diaminide-2-phenylindole) and DNA Base Pairs. Ab Initio Quantum Chemical, Density Functional Theory, and Empirical Potential Study by Řeha, David, Kabeláč, Martin, Ryjáček, Filip, Šponer, Jiří, Šponer, Judit E, Elstner, Marcus, Suhai, Sándor, Hobza, Pavel

“…Properties of isolated intercalators (ethidium (E), daunomycin (D), ellipticine (EL), and 4,6‘-diaminide-2-phenylindole (DAPI)) and their stacking interactions…”
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Long-Distance Proton Transfer with a Break in the Bacteriorhodopsin Active Site by Phatak, Prasad, Frähmcke, Jan S, Wanko, Marius, Hoffmann, Michael, Strodel, Paul, Smith, Jeremy C, Suhai, Sándor, Bondar, Ana-Nicoleta, Elstner, Marcus

“…Bacteriorhodopsin is a proton-pumping membrane protein found in the plasma membrane of the archaeon Halobacterium salinarium. Light-induced isomerization of…”
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Ground-state properties of the retinal molecule: from quantum mechanical to classical mechanical computations of retinal proteins by Bondar, Ana-Nicoleta, Knapp-Mohammady, Michaela, Suhai, Sándor, Fischer, Stefan, Smith, Jeremy C.

“…Retinal proteins are excellent systems for understanding essential physiological processes such as signal transduction and ion pumping. Although the conjugated…”
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Automatic detection of exonic splicing enhancers (ESEs) using SVMs by Mersch, Britta, Gepperth, Alexander, Suhai, Sándor, Hotz-Wagenblatt, Agnes

“…Exonic splicing enhancers (ESEs) activate nearby splice sites and promote the inclusion (vs. exclusion) of exons in which they reside, while being a binding…”
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Suppression of the back proton-transfer from Asp85 to the retinal Schiff base in bacteriorhodopsin: A theoretical analysis of structural elements by Bondar, Ana-Nicoleta, Suhai, Sándor, Fischer, Stefan, Smith, Jeremy C., Elstner, Marcus

“…The transfer of a proton from the retinal Schiff base to the nearby Asp85 protein group is an essential step in the directional proton-pumping by…”
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On the effect of the BSSE on intermolecular potential energy surfaces. Comparison of a priori and a posteriori BSSE correction schemes by Salvador, Pedro, Paizs, Béla, Duran, Miquel, Suhai, Sándor

“…A comparative study of geometrical parameters is performed on the complexes HF–HF, H2O–H2O, and HF–H2O using 12 different basis sets at the RHF, MP2, and DFT…”
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Applying Support Vector Machines for Gene Ontology based gene function prediction by Vinayagam, Arunachalam, König, Rainer, Moormann, Jutta, Schubert, Falk, Eils, Roland, Glatting, Karl-Heinz, Suhai, Sándor

“…The current progress in sequencing projects calls for rapid, reliable and accurate function assignments of gene products. A variety of methods has been…”
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