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Results: 1-22 |
Results: 22
Toward direct determination of conformations of protein building units from multidimensional NMR experiments part II: A theoretical case study of Formyl-L-Valine amide
Authors: Perczel, A Csaszar, AG
Citation: A. Perczel et Ag. Csaszar, 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, 7(5), 2001, pp. 1069-1083
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-phenylalaninamide
Authors: Hudaky, P Jakli, I Csaszar, AG Perczel, A
Citation: P. Hudaky et al., 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-phenylalaninamide, J COMPUT CH, 22(7), 2001, pp. 732-751
Side-chain conformations for selected backbone conformations of N-acetyl-L-isoleucine-N-methylamide and N-acetyl-L-norisoleucine-N-methylamide. An exploratory ab initio study
Authors: Barroso, MN Cerutti, ES Rodriguez, AM Jauregui, EA Farkas, O Perczel, A Enriz, RD
Citation: Mn. Barroso et al., Side-chain conformations for selected backbone conformations of N-acetyl-L-isoleucine-N-methylamide and N-acetyl-L-norisoleucine-N-methylamide. An exploratory ab initio study, J MOL ST-TH, 548, 2001, pp. 21-37
An ab initio exploratory study of side chain conformations for selected backbone conformations of N-acetyl-L-glutamine-N-methylamide
Authors: Tarditi, AM Klipfel, MW Rodriguez, AM Suvire, FD Chasse, GA Farkas, O Perczel, A Enriz, RD
Citation: Am. Tarditi et al., An ab initio exploratory study of side chain conformations for selected backbone conformations of N-acetyl-L-glutamine-N-methylamide, J MOL ST-TH, 545, 2001, pp. 29-47
An exploratory study of side-chain-backbone interaction in selected conformations of N-acetyl-L-glutamate-N-methylamide. An ab initio study
Authors: Masman, MF Amaya, MG Rodriguez, AM Suvire, FD Chasse, GA Farkas, O Perczel, A Enriz, RD
Citation: Mf. Masman et al., An exploratory study of side-chain-backbone interaction in selected conformations of N-acetyl-L-glutamate-N-methylamide. An ab initio study, J MOL ST-TH, 543, 2001, pp. 203-222
An exploratory ab initio study of the full conformational space of N-acetyl-L-cysteine-N-methylamide
Authors: Zamora, MA Baldoni, HA Bombasaro, JA Mak, ML Perczel, A Farkas, O Enriz, RD
Citation: Ma. Zamora et al., An exploratory ab initio study of the full conformational space of N-acetyl-L-cysteine-N-methylamide, J MOL ST-TH, 540, 2001, pp. 271-283
Peptide and protein folding
Authors: Chasse, GA Rodriguez, AM Mak, ML Deretey, E Perczel, A Sosa, CP Enriz, RD Csizmadia, IG
Citation: Ga. Chasse et al., Peptide and protein folding, J MOL ST-TH, 537, 2001, pp. 319-361
Can NO2+ exist in bent or cyclic forms?
Authors: Fuzery, AK Burcl, R Torday, LL Csaszar, P Farkas, O Perczel, A Zamora, MA Papp, JG Penke, B Piecuch, P Csizmadia, IG
Citation: Ak. Fuzery et al., Can NO2+ exist in bent or cyclic forms?, CHEM P LETT, 334(4-6), 2001, pp. 381-386
alpha- and 3(10)-helix interconversion: A quantum-chemical study on polyalanine systems in the gas phase and in aqueous solvent
Authors: Topol, IA Burt, SK Deretey, E Tang, TH Perczel, A Rashin, A Csizmadia, IG
Citation: Ia. Topol et al., alpha- and 3(10)-helix interconversion: A quantum-chemical study on polyalanine systems in the gas phase and in aqueous solvent, J AM CHEM S, 123(25), 2001, pp. 6054-6060
Peptide models XXIII. Conformational model for polar side-chain containingamino acid residues: A comprehensive analysis of RHF, DFT, and MP2 properties of HCO-L-SER-NH2
Authors: Jakli, I Perczel, A Farkas, O Csaszar, AG Sosa, C Csizmadia, IG
Citation: I. Jakli et al., Peptide models XXIII. Conformational model for polar side-chain containingamino acid residues: A comprehensive analysis of RHF, DFT, and MP2 properties of HCO-L-SER-NH2, J COMPUT CH, 21(8), 2000, pp. 626-655
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
Authors: Perczel, A Csaszar, AG
Citation: A. Perczel et Ag. Csaszar, 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 CH, 21(10), 2000, pp. 882-900
Side-chain conformational analysis of N-formyl-L-asparaginamide and N-acetyl-L-asparagine N-methylamide in their gamma(L) backbone conformation
Authors: Berg, MA Salpietro, SJ Perczel, A Farkas, O Csizmadia, IG
Citation: Ma. Berg et al., Side-chain conformational analysis of N-formyl-L-asparaginamide and N-acetyl-L-asparagine N-methylamide in their gamma(L) backbone conformation, J MOL ST-TH, 504, 2000, pp. 127-139
Prospects in computational molecular medicine: a millennial mega-project on peptide folding
Authors: Berg, MA Chasse, GA Deretey, E Fuzery, AK Fung, BM Fung, DYK Henry-Riyad, H Lin, AC Mak, ML Mantas, A Patel, M Repyakh, IV Staikova, M Salpietro, SJ Tang, TH Vank, JC Perczel, A Csonka, GI Farkas, O Torday, LL Szekely, Z Csizmadia, IG
Citation: Ma. Berg et al., Prospects in computational molecular medicine: a millennial mega-project on peptide folding, J MOL ST-TH, 500, 2000, pp. 5-58
Deciphering factors which determine the Ramachandran surface of peptides. The application of isodesmic surfaces, Delta E-ID(theta,psi), to analyze the contribution of rotating moieties to the shape of potential energy surfaces
Authors: Perczel, A Hudaky, P Csizmadia, IG
Citation: A. Perczel et al., Deciphering factors which determine the Ramachandran surface of peptides. The application of isodesmic surfaces, Delta E-ID(theta,psi), to analyze the contribution of rotating moieties to the shape of potential energy surfaces, J MOL ST-TH, 500, 2000, pp. 59-96
Peptide models XXIX. cis-trans Isomerism of peptide bonds: ab initio studyon small peptide model compound; the 3D-Ramachandran map of formylglycinamide
Authors: Baldoni, HA Zamarbide, GN Enriz, RD Jauregui, EA Farkas, O Perczel, A Salpietro, SJ Csizmadia, IG
Citation: Ha. Baldoni et al., Peptide models XXIX. cis-trans Isomerism of peptide bonds: ab initio studyon small peptide model compound; the 3D-Ramachandran map of formylglycinamide, J MOL ST-TH, 500, 2000, pp. 97-111
Peptide models XXV. Side-chain conformational potential energy surface, E = E(chi(1),chi(2)) of N-formyl-L-aspartic acidamide and its conjugate base N-formyl-L-aspartatamide in their gamma(L) backbone conformations
Authors: Salpietro, SJ Perczel, A Farkas, O Enriz, RD Csizmadia, IG
Citation: Sj. Salpietro et al., Peptide models XXV. Side-chain conformational potential energy surface, E = E(chi(1),chi(2)) of N-formyl-L-aspartic acidamide and its conjugate base N-formyl-L-aspartatamide in their gamma(L) backbone conformations, J MOL ST-TH, 497, 2000, pp. 39-63
Peptide models XXVII. An exploratory ab initio study on the 21(st) amino acid side-chain conformations of N-formyl-L-selenocysteinamide (For-L-Sec-NH2) and N-acetyl-L-selenocysteine-N-methylamide (Ac-L-Sec-NHMe) in their gamma(L) backbone conformation
Authors: Vank, JC Sosa, CP Perczel, A Csizmadia, IG
Citation: Jc. Vank et al., Peptide models XXVII. An exploratory ab initio study on the 21(st) amino acid side-chain conformations of N-formyl-L-selenocysteinamide (For-L-Sec-NH2) and N-acetyl-L-selenocysteine-N-methylamide (Ac-L-Sec-NHMe) in their gamma(L) backbone conformation, CAN J CHEM, 78(3), 2000, pp. 395-408
Ab initio characterization of building units in peptides and proteins
Authors: Csaszar, AG Perczel, A
Citation: Ag. Csaszar et A. Perczel, Ab initio characterization of building units in peptides and proteins, PROG BIOPHY, 71(2), 1999, pp. 243-309
Breaking and making of the S-S linkage via nucleophilic substitution. An ab initio study
Authors: Csaszar, P Csizmadia, IG Viviani, W Loos, M Rivail, JL Perczel, A
Citation: P. Csaszar et al., Breaking and making of the S-S linkage via nucleophilic substitution. An ab initio study, THEOCHEM, 455(2-3), 1998, pp. 107-122
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 peptide conformational stability
Authors: Rodriguez, AM Baldoni, HA Suvire, F Vazquez, RN Zamarbide, G Enriz, RD Farkas, O Perczel, A McAllister, MA Torday, LL Papp, JG Csizmadia, IG
Citation: Am. Rodriguez et al., 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 peptide conformational stability, THEOCHEM, 455(2-3), 1998, pp. 275-301
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
Authors: Jakli, I Perczel, A Farkas, O Hollosi, M Csizmadia, IG
Citation: I. Jakli et al., 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, THEOCHEM, 455(2-3), 1998, pp. 303-314
PEPTIDE MODELS XXI. Side-chain/backbone conformational interconversions inHCO-L-Ser-NH2. Tracing relaxation paths by ab initio modeling. An exploratory study
Authors: Perczel, A Farkas, O Jakli, I Csizmadia, IG
Citation: A. Perczel et al., PEPTIDE MODELS XXI. Side-chain/backbone conformational interconversions inHCO-L-Ser-NH2. Tracing relaxation paths by ab initio modeling. An exploratory study, THEOCHEM, 455(2-3), 1998, pp. 315-338
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