Laboratory of Structural Chemistry and Biology Laboratory of Structural Chemistry and Biology

Eötvös Loránd University, Institute of Chemistry, Budapest, Hungary
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Publications / Közlemények
2010

Annamária Ángyán, Balázs Szappanos, András Perczel, Zoltán Gáspári:
CoNSEnsX: an ensemble view of protein structures and NMR-derived experimental data
BMC Strut. Biol., accepted

András Láng, Balázs Major, Katalin Szilágyi, Zoltán Gáspári, Péter Gál, Péter Závodszky, András Perczel:
Interaction between separated consecutive complement control modules of human C1r: implications for dimerization of the full-length protease.
FEBS Lett., in press

Zoltán Gáspári, András Perczel:
Protein dynamics as reported by NMR
Annu. Rep. NMR Vol. 71, in press

Zoltán Gáspári, Annamária F. Ángyán, Somdutta Dhir, Dino Franklin, András Perczel, Alessandro Pintar, Sándor Pongor:
Probing dynamic protein ensembles with atomic proximity measures
Curr. Prot. Pept. Sci., in press

Somdutta Dhir, Mircea Pacurar, Dino Franklin, Zoltán Gáspári, Attila Kertész-Farkas, Frank Eisenhaber, Sándor Pongor:
Detecting atypical examples of known domain types by sequence similarity searching: The SBASE domain library approach
Curr. Prot. Pept. Sci., in press

Balázs Szappanos, Dániel Süveges, László Nyitray, András Perczel, Zoltán Gáspári:
Folded-unfolded cross-predictions and protein evolution: the case study of coiled-coils
FEBS Lett., (2010) 584:1623-1627.
[abstract]

Mónica S. Olivella, Ana M. Rodríguez, Susana A. Zacchino, Csaba Somlai, Botond Penke, Viktor Farkas, András Perczel, Ricardo D. Enriz:
New antifungal peptides. Synthesis, bioassays and initial structure prediction by CD spectroscopy
Bioorg. Med. Chem. Lett., (2010) 20:4808-4811.
[abstract]

Gábor Pohl, Tamás Beke, Imre G. Csizmadia, András Perczel:
Extended apolar β-peptide foldamers: the role of axis chirality on β-peptide sheet stability
J. Phys. Chem. B, (2010) 114:9338-9348.
[abstract]

András Láng, Katalin Szilágyi, Balázs Major, Péter Gál, Péter Závodszky, András Perczel:
Intermodule cooperativity in the structure and dynamics of consecutive complement control modules in human C1r
FEBS Journal, (2010) 277:3986-3998.
[abstract]

Villő K. Pálfi, András Perczel:
Stability of the hydration layer of tropocollagen: A QM study
J. Comput. Chem, (2010) 31:764-777.
[abstract]

Zoltán Gáspári, Péter Várnai, Balázs Szappanos, András Perczel:
Reconciling the lock-and-key and dynamic views of canonical serine protease inhibitor action
FEBS Lett., (2010) 584:203-206.
[abstract]

2009

Henrik Biverståhl, Jesper Lind, Andrea Bodor, Lena Mäler:
Biophysical studies of the membrane location of the voltage-gated sensors in the HsapBK and KvAP K+ channels.
Biochem. Biophys. Acta (2009) 1788:1976-1986
[abstract]

Zoltán Szeltner, András L. Kiss, Klarissza Domokos, Veronika Harmat, Gábor Náray-Szabó, László Polgár:
Characterization of a novel acylaminoacyl peptidase with hexameric structure and endopeptidase activity
Biochem. Biophys. Acta (2009) 1794:1204-1210
[abstract]

József Dobó, Veronika Harmat, László Beinrohr, Edina Sebestyén, Péter Závodszky, Péter Gál:
MASP-1, a Promiscuous Complement Protease: Structure of Its Catalytic Region Reveals the Basis of Its Broad Specificity
J. Immunol. (2009) 183:1207-1214.
[abstract]

Veronika Harmat, Gábor Náray-Szabó:
Theoretical aspects of molecular recognition.
Croat. Chem. Acta (2009) 82:277-282.
[abstract]

Tamás Beke, Csaba Somlai, Gábor Magyarfalvi, András Perczel, György Tarczay:
Chiral and achiral fundamental conformational building units of β-peptides: a matrix isolation conformational study on Ac-β-HGly-NHMe and Ac-β-HAla-NHMe
J. Phys. Chem. B (2009) 113:7918-7926
[abstract]

Imre Jákli, András Perczel:
The inherent flexibility of peptides and protein fragments quantitized by CD in conjunction with CCA+
J. Pept. Sci. (2009) 15:738-752.
[abstract]

Katalin E. Kövér, Tamás Beke, András Lipták, András Perczel:
Combined NMR three-bond scalar coupling measurements and QM calculations to calculate OH-rotamer equilibrium of polyalcohols
J. Comput. Chem. (2009) 30:540-550.
[abstract]

Gyula Batta, Teréz Barna, Zoltán Gáspári, Szabolcs Sándor, Katalin E. Kövér, Ulrike Binder, Bettina Sarg, Lydia Kaiserer, Anil Kumar Chhillar, Andrea Eigentler, Éva Leiter, Nikoletta Hegedüs, István Pócsi, Herbert Lindner, Florentine Marx:
Functional Aspects of the Solution Structure and Dynamics of PAF, a Highly Stable Antifungal Protein from Penicillium chrysogenum
FEBS J. (2009) 276:2875-2890.
[abstract]

Dániel Süveges, Zoltán Gáspári, Gábor Tóth, László Nyitray:
Charged single α-helix: a versatile protein structural motif
Proteins (2009) 74:905-916.
[abstract]

2008

Róbert Kiss, Dénes Kovács, Péter Tompa, András Perczel:
Local structural preferences of calpastatin, the intrinsically unstructured protein inhibitor of calpain
Biochemistry (2008) 47:6936-6945.
[abstract]

Zoltán Gáspári, Gábor Pál, András Perczel:
A redesigned genetic code for selective labeling in protein NMR
BioEssays (2008) 30:772-780.
[abstract]

András Czajlik, Tamás Beke, Andrea Bottoni, András Perczel:
Structure and stability of short β-peptide nanotubes: a non-natural representative of collagen?
J. Phys. Chem. B (2008) 112:7956-7966.
[abstract]

Edit Szőllősi, Mónika Bokor, Andrea Bodor, András Perczel, Éva Klement, Katalin F. Medzihraszky, Kálmán Tompa, Péter Tompa:
Intrinsic structural disorder of DF31, a Drosophila protein of chromatin decondensation and remodeling activities
J. Proteome Res. (2008) 7:2291-2299.
[abstract]

Róbert Kiss, Zoltán Bozóky, Dénes Kovács, Gergely Róna, Péter Friedrich, P&ieacute;ter Dvortsák, Rudinger Weisemann, Péter Tompa, András Perczel:
Calcium-induced tripartite binding of intrinsically disordered calpastatin to its cognate enzyme, calpain
FEBS Lett. (2008) 582:2149-2154.
[abstract]

Marilena Manea, Adrián Kalászi, Gábor Mező, Kata Horváti, Andrea Bodor, Anikó Horváth, Ödön Farkas, András Perczel, Michael Przybylski, Ferenc Hudecz:
Antibody recognition and conformational flexibility of a plaque-Specific β-amyloid epitope modulated by non-native peptide flanking regions
J. Med. Chem. (2008) 51:1150-1161
[abstract]

Máté Gyimesi, Bálint Kintses, Andrea Bodor, András Perczel, Stefan Fischer, Clive R. Bagshaw, and András Málnási-Csizmadia:
The mechanism of the reverse recovery step, phosphate release, and actin activation of Dictyostelium myosin II
J. Biol. Chem. (2008) 283:8153-8163.
[abstract]

Tamás Beke, András Czajlik, Balázs Bálint, András Perczel:
A theoretical comparison of self-assembling α- and β-peptide nanostructures: toward design of β-barrel frameworks.
ACS Nano (2008) 2:545-553.
[abstract]

Péter Hudáky, Pál Stráner, Viktor Farkas, Györgyi Váradi, Gábor Tóth, András Perczel:
Cooperation between a salt bridge and the hydrophobic core triggers fold stabilization in a Trp-cage miniprotein
Biochemistry (2008) 47:1007-1016.
[abstract]

Villő Pálfi, András Perczel:
How stable is a collagen triple helix? An ab initio study on various collagen and beta-sheet forming sequences
J. Comput. Chem. (2008) 29:1374-1386
[abstract]

Gábor Pohl, András Perczel, Elemér Vass, Gábor Magyarfalvi and György Tarczay:
A matrix isolation study on Ac-L-Pro-NH2, a frequent structural element of β- and γ-turns of peptides and proteins
Tetrahedron (2008) 64(9):2126-2133.
[abstract]

Edit Kassai-Jáger, Csaba Ortutay, Gábor Tóth, Tibor Vellai and Zoltán Gáspári:
Distribution and evolution of short tandem repeats in closely related bacterial genomes
Gene, (2008) 410(1):18-25.
[abstract] [Online supplementary material]

Annamária F. Ángyán, András Perczel, Sándor Pongor and Zoltán Gáspári:
Fast protein fold estimation from NMR-derived distance restraints
Bioinformatics (2008) 24(2):272-275.
[abstract] [PRIDE-NMR web server]

Ilona Hudáky and András Perczel:
The prolylproline unit in model peptides and in fragments from databases
Proteins (2008) 70(4):1389-1407.
[abstract]

József Kardos, Veronika Harmat, Anna Palló,Orsolya Barabás, Katalin Szilágyi, László Gráf, Gábor Náray-Szabó, Yuji Goto, Péter Závodszky and Péter Gál:
Revisiting the mechanism of the autoactivation of the complement protease C1r in the C1 complex: Structure of the active catalytic region of C1r
Mol. Immunol. (2008) 45(6):1752-1760
[abstract]

2007

András Perczel, Péter Hudáky and Villő Pálfi:
Dead-end street of protein folding: thermodynamic rationale of amyloid fibril formation
J. Am. Chem. Soc., 129(48):14959-14965
[abstract]

Péter Hudáky and András Perczel:
pKa optimized catalysis in serine proteinases, an ab initio study on the catalaytic His
Int. J. Quantum Chem. 107(11):2178-2183
[abstract]

Gábor Pohl, András Perczel, Elemér Vass, Gábor Magyarfalvi and György Tarczay:
A matrix isolation study on Ac-Gly-NHMe and Ac-L-Alai-NHMe, the simplest chiral and achiral building blocks of peptides and proteins
Phys. Chem. Chem. Phys. 9:4698-4708.
[abstract]

Béla Viskolcz, Szilárd N. Fejér, Svend J. Knak Jensen, András Perczel and Imre G. Csizmadia:
Information accumulation in helical oligopeptide structures
Chem. Phys. Lett. 450: 123-126.
[abstract]

Imre Berente, Tamás Beke and Gábor Náray-Szabó:
Quantum mechanical studies on the existence of a trigonal bipyramidal phosphorane intermediate in enzymatic phosphate ester hydrolysis
Theor. Chem. Acc. 118:129-134
[abstract]

Anna Palló, Ákos Bencsura, László Héja, Tamás Beke, András Perczel, Julianna Kardos, and Ágnes Simon:
Major human γ-aminobutyrate transporter: In silico prediction of substrate efficacy
Biochem. Biophy. Res. Commun.
[abstract]

Gergely Kali, Márta Szesztay, Andrea Bodor and Béla Iván:
A new synthetic method for the preparation of star-shaped polyisobutylene with hyperbranched polystyrene core
Macromol. Chem. Phys. 208: 1388-1393.
[abstract]

Diána Lantos, Marıa Contelb, Sergio Sanzb, Andrea Bodor and István T. Horváth:
Homogeneous gold-catalyzed hydrosilylation of aldehydes
J. Organomet. Chem. 692: 1799-1805
[abstract]

Hasan Mehdi, Andrea Bodor, Diána Lantos, István T. Horváth, Dirk E. De Vos and Koen Binnemans:
Imidazolium ionic liquids as solvents for cerium(IV)-mediated oxidation reactions
J. Org. Chem. 72: 517-524.
[abstract]

Veronika Németh-Pongrácz, Orsolya Barabás, Mónika Fuxreiter, István Simon, Iva Pichová, Michalea Rumlová, Helena Zábranská, Dmitri Svergun, Maxim Petoukhov, Veronika Harmat, Éva Klement, Éva Hunyadi-Gulyás, Katalin F. Medzihradszky, Emese Kónya and Beáta G. Vértessy:
Flexible segments modulate co-folding of dUTPase and nucleocapsid proteins
Nucleic Acids Res., (2007) 35: 495-505.
[abstract]

András L. Kiss, Balázs Hornung, Krisztina Rádi, Zsolt Gengeliczki, Bálint Sztáray, Tünde Juhász, Zoltán Szeltner, Veronika Harmat and László Polgár:
The acylaminoacyl peptidase from Aeropyrum pernix K1 thought to be an exopeptidase displays endopeptidase activity
J. Mol. Biol. (2007) 368: 509-520. [abstract]

László Beinrohr, Veronika Harmat, József Dobó, Zsolt Lörincz, Péter Gál, and Péter Závodszky:
C1 inhibitor serpin domain structure reveals the likely mechanism of heparin potentiation and conformational disease
J. Biol. Chem. 282: 21100-21109.
[abstract]

Zoltán Gáspári, Csaba Ortutay and Gábor Tóth:
Divergent microsatellite evolution in the human and chimpanzee lineages
FEBS Lett. (2007) 581(13):2523-2526.
[abstract]

Borbála Szenthe, András Patthy, Zoltán Gáspári, Adrienna Katalin Kékesi, László Gráf and Gábor Pál:
When the surface tells what lies beneath: Combinatorial phage-display mutagenesis reveals complex network of surface-core interactions in the pacifastin protease inhibitor family
J. Mol. Biol. (2007) 370(1):63-79.
[abstract]

Gábor Mező, András Czajlik, Marilena Manea, Annamária Jakab, Viktor Farkas, Zsuzsa Majer, Elemér Vass, Andrea Bodor, Bence Kapuvári, Marian Boldizsár, Borbála Vincze, Orsolya Csuka, Magdolna Kovács, Michael Przybylski, András Perczel, Ferenc Hudecz:
Structure, enzymatic stability and antitumor activity of sea lamprey GnRH-III and its dimer derivatives
Peptides (2007) 28(4): 806-820
[abstract]

Charles D. Blundell, David J. Mahoney, Martin R. Cordell, Andrew Almond, Jan D. Kahmann, András Perczel, Jonathan D. Taylor, Iain D. Campbell and Anthony J. Day:
Determining the molecular basis for the pH-dependent interaction between the Link module of human TSG-6 and hyaluronan
J. Biol. Chem. , 282:12976-12988.
[abstract]

Katalin Salánki, Ákos Gellért, Gábor Náray-Szabó and Ervin Balázs:
Modeling-based characterization of the elicitor function of amino acid 461 of Cucumber mosaic virus 1a protein in the hypersensitive response
Virology 358: 109-118.
[abstract]

Imre Berente, Eszter Czinki and Gábor Náray-Szabó:
A combined electronegativity equalization and electrostatic potential fit method for the determination of atomic point charges
J. Comput. Chem. 28: 1936-1942. [abstract]

Paolo Sonego, Mircea Pacurar, Somdutta Dhir, Attila Kertész-Farkas, András Kocsor, Zoltán Gáspári, Jack Leunissen and Sándor Pongor:
A Protein Classification Benchmark collection for machine learning
Nucleic Acids Res., (2007) 35(Database issue):D232-D236.
[abstract] [full text] [The Protein Classification Benchmark Collection]


Tamás Vajda and Miklós Hollósi:
Freezing effect on chirality generation of DL-alanine-N-carboxy-anhydride oligomerization in aqueous solution
[abstract]

2006

Gábor Pohl, Tamás Beke, János Borbély and András Perczel:
Prediction of folding preference of 10kDa silk-like proteins using a lego-approach and ab initio calculations
J. Am. Chem. Soc., (2006) 128:14548-14559
[abstract]

Zsuzsa Hódi, Attila L. Németh, László Radnai, Csaba Hetényi, Katalin Schlett, Andrea Bodor, András Perczel, and László Nyitray :
Alternatively spliced exon B of myosin Va is essential for binding the tail-associated light chain shared by dynein
Biochemistry (2006) 45:12582-12595.
[abstract]

Tamás Beke, Imre G. Csizmadia and András Perczel:
Theoretical study on tertiary structural elements of β-peptides: Nanotubes formed from parallel-sheet-derived assemblies of β-peptides
J. Am. Chem. Soc. (2006) 128:5158-5167.
[abstract]

Zoltán Gáspári, Borbála Szenthe, András Patthy, William M. Westler, László Gráf and András Perczel:
Local binding with globally distributed changes in a small protease inhibitor upon enzyme binding
FEBS J. (2006) 273:1831-1842.
[abstract]

Tamás Beke, András Czajlik, Imre G. Csizmadia and András Perczel:
Determining suitable lego-structures to estimate stability of larger nanostructures using computational methods
Phys. Biol. (2006) 3:S26-S39.
[abstract]

Tamás Beke, Csaba Somlai and András Perczel:
Toward a rational design of β-peptide structures.
J. Comput. Chem. (2006) 27:20-38.
[abstract]

Péter Hudáky and András Perczel:
A self-stabilized model of the chymotrypsin catalytic pocket. The energy profile of the overall catalytic cycle
Proteins (2006) 62:749-759.
[abstract]


2005

Tamás Letoha, Szilvia Gaál, Csaba Somlai, Zsolt Venkei, Hristos Glavinas, Erzsébet Kusz, Ernő Duda, András Czajlik, Ferenc Peták and Botond Penke:
Investigation of penetratin peptides. Part 2. In vitro uptake of penetratin and two of its derivatives
J. Pept. Sci. (2005) 11:805-811.
[abstract]

Zoltán Gáspári, Kristian Vlahovicek and Sándor Pongor:
Efficient recognition of folds in protein 3-D structures by the improved PRIDE algorithm.
Bioinformatics (2005) 21:3322-3323.
[abstract] [PRIDE2 web server: Trieste] [PRIDE2 web server: Szeged]

Péter Hudáky and András Perczel:
Toward direct determination of conformations of protein building units from multidimensional NMR experiments VI. Chemical shift analysis of His to gain 3D structure and protonation state information
J. Comput. Chem. (2005) 26:1307-1317.
[abstract]

András Perczel, Zoltán Gáspári and Imre G. Csizmadia:
Structure and stability of β-pleated sheets.
J. Comput. Chem. (2005) 26:1155-1168.
[abstract]

Krisztián Fodor, Veronika Harmat, Csaba Hetényi, József Kardos, József Antal, András Perczel, András Patthy, Gergely Katona and László Gráf:
Extended intermolecular interactions in a serine protease canonical inhibitor complex account for strong and highly specific inhibition
J. Mol. Biol. (2005) 350:156-169.
[abstract]

István Horváth, Veronika Harmath, András Perczel, Villő Pálfi, László Nyitray, Attila Nagy, Emma Hlavanda, Gábor Náray-Szabó and Judit Ovádi:
The structure of calmodulin's complex with KAR-2: A novel mode of binding explains the drug's unique pharmacology
J. Biol. Chem. (2005) 280(9):8266-8274.
[abstract]

András Láng, Imre G. Csizmadia and András Perczel:
Peptide models XLV. Conformational properties of N-formyl-L-methioninamide and its relevance to methionine in proteins
Proteins (2005) 58(3):571-588.
[abstract]

Anna K. Füzéry, Nikolett Mihala, Pál Szabó, András Perczel, Raffaella Giavazzi and Helga Süli-Vargha:
Solution state conformation and degradation of cyclopeptides containing an NGR motif
J. Pept. Sci. (2005) 11(1):53-59.
[abstract]

2004

Gábor G. Kovács, Lajos László, János Kovács, Poul Henning Jensen, Evo Lindersson, Gerg Botond, Tamás Molnár, András Perczel, Ferenc Hudecz, Gábor Mező, Anna Erdei, László Tirián, Attila Lehotzky, Ellen Gelpi, Herbert Budka and Judit Ovádi:
Natively unfolded tubulin polymerization promoting protein TPPP/p25 is a common marker of alpha-synucleinopathies
Neurobiol Dis. (2004) 17(2):155-162.
[abstract]

Péter Hudáky and András Perczel:
Conformation dependence of pKa: ab initio and DFT investigation of histidine
J. Phys. Chem. A (2004) 108(29):6195-6205.
[abstract] [supporting information]

Ilona Hudáky, Péter Hudáky and András Perczel:
Solvation model induced structural changes in peptides. A quantum chemical study on Ramachandran surfaces and conformers of alanine diamide using the polarizable continuum model
J. Comput. Chem. (2004) 25(12):1522-1531.
[abstract]

András Perczel, Péter Hudáky, Anna K. Füzéry and Imre G. Csizmadia:
Stability issues of covalently and noncovalently bonded peptide subunits
J. Comput. Chem. (2004) 25(8):1084-1100.
[abstract]

András Czajlik and András Perczel:
Peptide Models XXXII. Computed chemical shift analysis of penetratin fragments
J. Mol. Struct. (THEOCHEM) (2004) 675(1-3): 129-139.
[abstract]

Péter Hudáky and András Perczel:
Peptide models XLII. Ab initio study on conformational changes of N-formyl--histidinamide caused by protonation or deprotonation of its side chain.
J. Mol. Struct. (THEOCHEM) (2004) 675(1-3): 117-127.
[abstract]

András Láng, Anna K. Füzéry, Tamás Beke, Péter Hudáky and András Perczel:
Potential Energy Curves, Surfaces and Hypersurfaces. A model to follow and understand the conformational transformations in amino acids.
J. Mol. Struct. (THEOCHEM) (2004) 675(1-3): 163-175.
[abstract]

Ilona Hudáky, Róbert Kiss and András Perczel:
A nomenclature of peptide conformers.
J. Mol. Struct. (THEOCHEM) (2004) 675(1-3): 177-183.
[abstract]

Zoltán Gáspári, Ilona Hudáky, András Czajlik and András Perczel:
Is there an excuse for the non-conformist? Notes on the calculated energies, atom-atom contacts and natural abundance of the different conformers of alanine in proteins.
J. Mol. Struct. (THEOCHEM) (2004) 675(1-3): 141-148.
[abstract]

Ágnes Simon, András Czajlik, András Perczel, György Kéri, Lajos Nyikos, Zsuzsa Emri, and Julianna Kardos:
Binding crevice for TT-232 in a homology model of type 1 somatostatin receptor
Biochem. Biophys. Res. Commun., (2004) 316(4):1059-1064.
[abstract]

Zsófia Dubrovay, Zoltán Gáspári, Éva Hunyadi-Gulyás, Katalin F. Medzihradszky, András Perczel and Beáta G. Vértessy:
Multidimensional NMR identifies the conformational shift essential for catalytic competence in the 60 KDA Drosophila melanogaster dUTPase trimer
J. Biol. Chem., (2004) 279(17): 17945-17950.
[abstract] [full text (accepted manuscript version)]

Tamás Beke, Imre G. Csizmadia, András Perczel:
On the flexibility of β-peptides
J. Comput. Chem. (2004) 25:285-307.
[abstract]

Ilona Hudáky, Zoltán Gáspári, Oliviero Carugo, Masa Cemazar, Sándor Pongor and András Perczel:
Vicinal disulfide bridge conformers by experimental methods and by ab initio and DFT molecular computations
Proteins (2004) 55(1): 152-168.
[abstract]

Borbála Szenthe, Zoltán Gáspári, Attila Nagy, András Perczel and László Gráf:
Same fold with different mobility: backbone dynamics of small protease inhibitors from the desert locust, Schistocerca gregaria
Biochemistry, (2004) 43(12): 3376-3384.
[abstract]

Zoltán Gáspári, Csaba Ortutay and András Perczel:
A simple fold with variations: the pacifastin inhibitor family
Bioinformatics, (2004) 20 (4): 448-451.
[abstract] [accompanying website]

2003

Tamás Letoha, Sándor Gaál, Csaba Somlai, András Czajlik, András Perczel and Botond Penke:
Membrane translocation of penetratin and its derivatives in different cell lines.
J. Mol. Recognit. (2003) 16(5):272-279.
[abstract]

Gitta Schlosser, Gábor Mezõ, Róbert Kiss, Elemér Vass, Zsuzsa Majer, Matty Feijlbrief, András Perczel, Szilvia Bõsze, Sytske Welling-Wester and Ferenc Hudecz:
Synthesis, solution structure analysis and antibody binding of cyclic epitope peptides from glycoprotein D of Herpes simplex virus type I.
Biophys. Chem. (2003) 106(2):155-171.
[abstract]

András Perczel, Imre Jákli and Imre G. Csizmadia:
Intrinsically stable secondary structure elements of proteins: a comprehensive study of folding units of proteins by computation and by analysis of data determined by X-ray crystallography
Chem. Eur. J. (2003) 9(21): 5332-5342
[abstract]

Oliviero Carugo, Masa Cemazar, Sotir Zahariev, Ilona Hudáky, Zoltán Gáspári, András Perczel and Sándor Pongor:
Vicinal disulfide turns
Protein Eng. (2003) 16(9): 637-639.
[abstract] [full text]

Zoltán Mucsi, Zoltán Gáspári, György Orosz and András Perczel:
Structure-oriented rational design of chymotrypsin inhibitor models
Protein Eng. (2003) 16(9): 673-681.
[abstract] [full text]

András Perczel, Anna K. Füzéry, Attila G. Császár:
Toward direct determination of conformations of protein building units from multidimensional NMR experiments. V. NMR chemical shielding analysis of N-formyl-serinamide, a model for polar side-chain containing peptides
J. Comput. Chem. (2003) 24(10): 1157-1171.
[abstract]

Eszter Czinki, Attila G. Császár and András Perczel:
A theoretical case study of type I and type II β-turns
Chem Eur J (2003) 9(5): 1182-1191
[abstract]

2002

András Czajlik, Eszter Meskó, Botond Penke and András Perczel:
Investigation of penetratin peptides. Part 1. The environment dependent conformational properties of penetratin and two of its derivatives.
J. Pept. Sci. (2002) 8(4):151-171.
[abstract]

Zoltán Gáspári, András Patthy, László Gráf and András Perczel:
Comparative structure analysis of proteinase inhibitors from the desert locust, Schistocerca gregaria
Eur J Biochem. (2002) 269(2): 527-537.
[abstract] [full text]

Péter Hudáky, Ilona Hudáky and András Perczel: Protonated and deprotonated N-Formyl-L-histidinamide:an ab-initio study on side-chain potential energy surfaces of all major backbone conformers
J. Mol. Struct. (THEOCHEM) (2002) 583(1-3): 199-213
[abstract]

Péter Hudáky, Tamás Beke and András Perczel: Side-chain conformational potential energy surfaces associated with all major backbone folds of neutral tautomers of N- and C-protected L-histidine
J. Mol. Struct. (THEOCHEM) (2002) 583(1-3), 117-135
[abstract]

Zoltán Mucsi, András Perczel, György Orosz:
Engineering new peptidic inhibitors from a natural chymotrypsin inhibitor
J. Pept. Sci. (2002) 8(12): 643-655.
[abstract]

András Perczel, Attila G. Császár:
Toward direct determination of conformations of protein building units from multidimensional NMR experiments III-A theoretical case study of For-L-Phe-NH2.
Eur. Phys. J. (2002) D20: 513-530.

2001

Péter Hudáky, Imre Jákli, Attila G. Császár, András Perczel:
Peptide models XXXI. Conformational properties of hydrophobic residues shaping the core of proteins. An ab initio study of N-formyl-l-valinamide and N-formyl-L-phenyalaninamide.
J. Comput. Chem. (2001) 22: 732-751.
[abstract]

Igor A. Topol, Stanley K. Burt, Eugen Deretey, Ting-Hua Tang, András Perczel, Alexander Rashin, and Imre G. Csizmadia
α- and 310 -helix interconversion: A quantum-chemical study on polyalanine systems in the gas phase and in aqueous solvent.
J. Am. Chem. Soc. (2001) 123: 6054-6060.
[abstract]

András Perczel, Attila G. Császár:
Toward direct determination of conformations of protein building units from multidimensional NMR experiments part II: A theoretical case study of formyl-L-valine amide.
Chem Eur J (2001) 7: 1069-1083.
[abstract]

2000 and before (selection)

András Perczel, Attila G. Császár:
Toward direct determination of conformations of protein building units from multidimensional NMR experiments I. A theoretical case study of For-Gly-NH2 and For-L-Ala-NH2.
J. Comput. Chem. (2000) 21: 882-900.
[abstract]

András Perczel, Péter Hudáky and Imre G. Csizmadia:
Deciphering factors which determine the Ramachandran surface of Peptides. The aplication of isodesmic surfaces ΔEID(φ,ψ) to analyze the contribution of rotating moieties to the shape of potential energy surfaces.
J. Mol. Struct. (THEOCHEM) (2000) 500: 59-96.
[abstract]

András Perczel, Ödön Farkas, Imre G. Csizmadia:
Peptide models. 18. Hydroxymethyl side-chain induced backbone conformational shifts of For-l-Ser-NH2. All ab initio conformers of For-l-Ser-NH2.
J. Am. Chem. Soc. (1996) 118: 7809-7817.

Péter Hudáky, András Perczel, Imre G. Csizmadia:
Amino acid conformational analyses of proteins (ACAP program).
J. Mol. Struct. (THEOCHEM) (1996) 362: 263-273.
[abstract]

András Perczel, Imre G. Csizmadia:
Searching for the simplest structural units to describe the 3-dimensional structure of proteins (Review).
Int..Rev. Phys. Chem. (1995) 14: 127-168.

András Perczel, Michael A. McAllister, Pál Császár, Imre G. Csizmadia:
Peptide models. 6. New beta-turn conformations from ab initio calculations confirmed by X-ray data of proteins.
J. Am. Chem. Soc. (1993) 115: 4849-4858.

Wladia Viviani, Jean Louis Rivail, András Perczel, Imre G. Csizmadia:
Peptide models. 3. Conformational potential-energy hypersurface of formyl-L-valinamide.
J. Am. Chem. Soc. (1993) 115: 8321-8329.

András Perczel, János G. Ángyan, Márton Kajtár, Wladia Viviani, Jean Louis Rivail, John Frank Marcoccia, Imre G. Csizmadia
Peptide models. 1. Topology of selected peptide conformational potential-energy surfaces (Glycine and alanine derivatives).
J. Am. Chem. Soc. (1991) 113: 6256-6265.