Odon Farkas
Odon Farkas
Verified email at elte.hu
Title
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Year
Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints
T Vreven, K Morokuma, Ö Farkas, HB Schlegel, MJ Frisch
Journal of computational chemistry 24 (6), 760-769, 2003
6042003
Methods for optimizing large molecules. II. Quadratic search
Ö Farkas, HB Schlegel
The Journal of Chemical Physics 111 (24), 10806-10814, 1999
1841999
Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase
M Torrent, T Vreven, DG Musaev, K Morokuma, Ö Farkas, HB Schlegel
Journal of the American Chemical Society 124 (2), 192-193, 2002
1442002
Methods for optimizing large molecules. Part III. An improved algorithm for geometry optimization using direct inversion in the iterative subspace (GDIIS)
Ö Farkas, HB Schlegel
Physical Chemistry Chemical Physics 4 (1), 11-15, 2002
1372002
Methods for geometry optimization of large molecules. I. An algorithm for solving systems of linear equations for the transformation of coordinates and forces
Ö Farkas, HB Schlegel
The Journal of chemical physics 109 (17), 7100-7104, 1998
761998
Peptide models XV. The effect of basis set size increase and electron correlation on selected minima of the ab initio 2D-Ramachandran map of For-Gly-NH2 and For-l-Ala-NH2
G Endredi, A Perczel, O Farkas, MA McAllister, GI Csonka, J Ladik, ...
Journal of Molecular Structure: THEOCHEM 391 (1-2), 15-26, 1997
761997
Peptide models. XXXIII. Extrapolation of low‐level Hartree–Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD (T) results. The Ramachandran surface of …
A Perczel, Ö Farkas, I Jákli, IA Topol, IG Csizmadia
Journal of computational chemistry 24 (9), 1026-1042, 2003
732003
Toward a computed peptide structure database: The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database
GA Chass, MA Sahai, JMS Law, S Lovas, Ö Farkas, A Perczel, JL Rivail, ...
International journal of quantum chemistry 90 (2), 933-968, 2002
592002
Peptide Models. 18. Hydroxymethyl Side-Chain Induced Backbone Conformational Shifts of l-Serine Amide. All ab Initio Conformers of For-l-Ser-NH2
A Perczel, Ö Farkas, IG Csizmadia
Journal of the American Chemical Society 118 (33), 7809-7817, 1996
581996
Peptide models XXIV: An ab initio study on N-formyl-L-prolinamide with trans peptide bond. The existence or non-existence of αL and ϵL conformations
HA Baldoni, AM Rodriguez, MA Zamora, GN Zamarbide, RD Enriz, ...
Journal of Molecular Structure: THEOCHEM 465 (1), 79-91, 1999
531999
Peptide models XX. Aromatic side-chain–backbone interaction in phenylalanine-containing diamide model system. A systematic search for the identification of all the ab initio …
A Perczel, Ö Farkas, IG Csizmadia, AG Császar
Canadian journal of chemistry 75 (8), 1120-1130, 1997
521997
Peptide models XIX: Side-chain conformational energy surface E= ƒ (χ1, χ2) and amide I vibrational frequencies of N-formyl-l-phenylalaninamide (For-Phe-NH2) in its γL or γinv …
Ö Farkas, MA McAllister, JH Ma, A Perczel, M Hollósi, IG Csizmadia
Journal of Molecular Structure: THEOCHEM 369 (1-3), 105-114, 1996
51*1996
Peptide models XXII. A conformational model for aromatic amino acid residues in proteins. A comprehensive analysis of all the RHF/6–31+ G* conformers of For-L-Phe–NH2
I Jákli, A Perczel, Ö Farkas, M Hollósi, IG Csizmadia
Journal of Molecular Structure: THEOCHEM 455 (2-3), 303-314, 1998
481998
Peptide models XXIX. cis–trans Isomerism of peptide bonds: ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide
HA Baldoni, GN Zamarbide, RD Enriz, EA Jauregui, Ö Farkas, A Perczel, ...
Journal of Molecular Structure: THEOCHEM 500 (1-3), 97-111, 2000
442000
Peptide models XVI. The identification of selected HCO—L—SER—NH2 conformers via a systematic grid search using ab initio potential energy surfaces
A Perczel, Ö Farkas, IG Csizmadia
Journal of computational chemistry 17 (7), 821-834, 1996
431996
Peptide models XXIII. Conformational model for polar side‐chain containing amino acid residues: A comprehensive analysis of RHF, DFT, and MP2 properties of HCO‐L‐SER …
I Jákli, A Perczel, Ö Farkas, AG Császár, C Sosa, IG Csizmadia
Journal of Computational Chemistry 21 (8), 626-655, 2000
412000
Phenylalanine Ammonia‐Lyase‐Catalyzed Deamination of an Acyclic Amino Acid: Enzyme Mechanistic Studies Aided by a Novel Microreactor Filled with Magnetic Nanoparticles
D Weiser, LC Bencze, G Bánóczi, F Ender, R Kiss, E Kókai, A Szilágyi, ...
ChemBioChem 16 (16), 2283-2288, 2015
382015
Characteristics of Ramachandran maps of L-alanine diamides as computed by various molecular mechanics, semiempirical and ab initio MO methods.: A search for primary standard of …
AM Rodrı́guez, HA Baldoni, F Suvire, RN Vázquez, G Zamarbide, ...
Journal of Molecular Structure: THEOCHEM 455 (2-3), 275-301, 1998
381998
Mechanism of the tyrosine ammonia lyase reaction—tandem nucleophilic and electrophilic enhancement by a proton transfer
S Pilbák, Ö Farkas, L Poppe
Chemistry–A European Journal 18 (25), 7793-7802, 2012
372012
Applications of tert-amino effect and a nitrone–olefin 1, 3-dipolar cycloaddition reaction: synthesis of novel angularly annelated diazino heterocycles
A Schwartz, G Beke, Z Kovári, Z Böcskey, Ö Farkas, P Mátyus
Journal of Molecular Structure: THEOCHEM 528 (1-3), 49-57, 2000
372000
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