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Record
1 of 43 |
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Author(s): Hudaky, P; Perczel, A |
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Title: 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 |
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Source: JOURNAL OF COMPUTATIONAL
CHEMISTRY, 26 (13): 1307-1317 OCT 2005 |
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Record
2 of 43 |
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Author(s): Chin, W; Mons, M; Dognon, JP;
Mirasol, R; Chass, G; Dimicoli, I; Piuzzi, F; Butz, P; Tardivel, B;
Compagnon, I; von Helden, G; Meijer, G |
|
Title: The gas-phase dipeptide analogue
acetyl-phenylalanyl-amide: A model for the study of side chain/backbone
interactions in proteins |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
109 (24): 5281-5288 JUN 23 2005 |
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Record
3 of 43 |
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Author(s): Chin, W; Dognon, JP; Piuzzi, F;
Tardivel, B; Dimicoli, I; Mons, M |
|
Title: Intrinsic folding of small
peptide chains: Spectroscopic evidence for the formation of beta-turns in the
gas phase |
|
Source: JOURNAL OF THE AMERICAN CHEMICAL
SOCIETY, 127 (2): 707-712 JAN 19 2005 |
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Record
4 of 43 |
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Author(s): Chin, W; Mons, M; Dognon, JP;
Piuzzi, F; Tardivel, B; Dimicoli, I |
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Title: Competition between local
conformational preferences and secondary structures in gas-phase model
tripeptides as revealed by laser spectroscopy and theoretical chemistry |
|
Source: PHYSICAL CHEMISTRY CHEMICAL
PHYSICS, 6 (10): 2700-2709 MAY 21 2004 |
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Record
5 of 43 |
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Author(s): Sahai, MA; Lovas, S; Chass, GA;
Penke, B; Csizmadia, IG |
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Title: A modular numbering system of
selected oligopeptides for molecular computations: using pre-computed amino
acid building blocks |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 666: 169-218 DEC 29 2003 |
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Record
6 of 43 |
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Author(s): Sahai, MA; Motiwala, SS; Chass,
GA; Pai, EF; Penke, B; Csizmadia, IG |
|
Title: An ab initio exploratory study
of the full conformational space of MeCO-L-threonine-NH-Me |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 666: 251-267 DEC 29 2003 |
|
Record
7 of 43 |
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Author(s): Sahai, MA; Setiadi, DH; Chass,
GA; Pai, EF; Penke, B; Csizmadia, IG |
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Title: A model study of the IgA hinge
region: an exploratory study of selected backbone conformations of
MeCO-L-Pro-L-Thr-NH-Me |
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Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 666: 311-319 DEC 29 2003 |
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Record
8 of 43 |
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Author(s): Franzen, S |
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Title: Use of periodic boundary
conditions to calculate accurate beta-sheet frequencies using density
functional theory |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
107 (46): 9898-9902 NOV 20 2003 |
|
Record
9 of 43 |
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Author(s): Ceci, ML; Verrilli, MAL;
Vallcaneras, SS; Bombasaro, JA; Rodriguez, AM; Penke, B; Enriz, RD |
|
Title: Exploratory conformational
analysis of N-acetyl-L-tryptophan-N-methylamide. An ab initio study |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 631: 277-290 AUG 1 2003 |
|
Record
10 of 43 |
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Author(s): Perczel, A; Fuzery, AK; Csaszar,
AG |
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Title: 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 |
|
Source: JOURNAL OF COMPUTATIONAL
CHEMISTRY, 24 (10): 1157-1171 JUL 30 2003 |
|
Record
11 of 43 |
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Author(s): Klipfel, MW; Zamora, MA;
Rodriguez, AM; Fidanza, NG; Enriz, RD; Csizmadia, IG |
|
Title: Exploration of the full
conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and
density functional theory study |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
107 (25): 5079-5091 JUN 26 2003 |
|
Record
12 of 43 |
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Author(s): Koo, JCP; Lam, JSW; Chass, GA;
Torday, LL; Varro, A; Papp, JG |
|
Title: Conformational dependence of the
intrinsic acidity of the aspartic acid residue sidechain in
N-acetyl-L-aspartic acid-N '-methylamide |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 620 (2-3): 231-255 JAN 24 2003 |
|
Record
13 of 43 |
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Author(s): Sheraly, AR; Chang, RV; Chass,
GA |
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Title: Multidimensional conformational
analysis of the sidechain conformers of the fully extended form backbone
(beta(L)) of N-Ac-homocysteine-NHMe; an ab initio exploratory study |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 619: 21-35 DEC 9 2002 |
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Record
14 of 43 |
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Author(s): Koo, JCP; Lam, JSW; Salpietro,
SJ; Chass, GA; Enriz, RD; Torday, LL; Varro, A; Papp, JG |
|
Title: How reliable could economic
Hartree-Fock computations be in studying large, folded peptides? A
comparative HF and DFT case study on N- and C-protected aspartic acid |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 619: 143-194 DEC 9 2002 |
|
Record
15 of 43 |
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Author(s): Koo, JCP; Chass, GA; Perczel, A;
Farkas, O; Varro, A; Torday, LL; Papp, JG; Csizmadia, IG |
|
Title: N-acetyl-L-aspartic
acid-N'-methylamide with side-chain orientation capable of external hydrogen
bonding |
|
Source: EUROPEAN PHYSICAL JOURNAL D, 20
(3): 499-511 SEP 2002 |
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Record
16 of 43 |
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Author(s): Perczel, A; Csaszar, AG |
|
Title: Toward direct determination of
conformations of protein building units from multidimensional NMR experiments
III - A theoretical case study of For-L-Phe-NH2 |
|
Source: EUROPEAN PHYSICAL JOURNAL D, 20
(3): 513-530 SEP 2002 |
|
Record
17 of 43 |
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Author(s): Koo, JCP; Chass, GA; Perczel, A;
Farkas, O; Torday, LL; Varro, A; Papp, JG; Csizmadia, IG |
|
Title: Exploration of the
four-dimensional-conformational potential energy hypersurface of
N-acetyl-L-aspartic acid N'-methylamide with its internally hydrogen bonded
side-chain orientation |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
106 (30): 6999-7009 AUG 1 2002 |
|
Record
18 of 43 |
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Author(s): Zamora, MA; Baldoni, HA;
Rodriguez, AM; Enriz, RD; Sosa, CP; Perczel, A; Kucsman, A; Farkas, A;
Deretey, E; Vank, JC; Csizmadia, IG |
|
Title: Peptide model XXVIII: An
exploratory ab initio and density functional study on the side-chainbackbone
interaction in N-acetyl-L-cysteine-N-methylamide and N-formyl-L-cysteinamide
in their gamma(L)-backbone conformations |
|
Source: CANADIAN JOURNAL OF
CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 80 (7): 832-844 JUL 2002 |
|
Record
19 of 43 |
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Author(s): Mehdizadeh, A; Chass, GA;
Farkas, O; Perczel, A; Torday, LL; Varro, A; Papp, JG |
|
Title: Conformational effects of one
glycine residue on the other glycine residues in the Ac-Gly-Gly-Gly-NHMe
tripeptide motif: an ab initio exploratory study |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 588: 187-200 JUL 26 2002 |
|
Record
20 of 43 |
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Author(s): Iwaoka, M; Okada, M; Tomoda, S |
|
Title: Solvent effects on the phi-psi
potential surfaces of glycine and alanine dipeptides studied by PCM and I-PCM
methods |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 586: 111-124 JUN 21 2002 |
|
Record
21 of 43 |
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Author(s): Gerhards, M; Unterberg, C |
|
Title: Structures of the protected
amino acid Ac-Phe-OMe and its dimer: A beta-sheet model system in the gas
phase |
|
Source: PHYSICAL CHEMISTRY CHEMICAL
PHYSICS, 4 (10): 1760-1765 2002 |
|
Record
22 of 43 |
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Author(s): Barroso, MN; Cerutti, ES;
Rodriguez, AM; Jauregui, EA; Farkas, O; Perczel, A; Enriz, RD |
|
Title: 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 |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 548: 21-37 JUL 30 2001 |
|
Record
23 of 43 |
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Author(s): Masman, MF; Amaya, MG;
Rodriguez, AM; Suvire, FD; Chasse, GA; Farkas, O; Perczel, A; Enriz, RD |
|
Title: An exploratory study of
side-chain-backbone interaction in selected conformations of
N-acetyl-L-glutamate-N-methylamide. An ab initio study |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 543: 203-222 JUN 22 2001 |
|
Record
24 of 43 |
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Author(s): Tarditi, AM; Klipfel, MW;
Rodriguez, AM; Suvire, FD; Chasse, GA; Farkas, O; Perczel, A; Enriz, RD |
|
Title: An ab initio exploratory study
of side chain conformations for selected backbone conformations of
N-acetyl-L-glutamine-N-methylamide |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 545: 29-47 JUL 9 2001 |
|
Record
25 of 43 |
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Author(s): Yu, CH; Norman, MA; Schafer, L;
Ramek, M; Peeters, A; van Alsenoy, C |
|
Title: Ab initio conformational
analysis of N-formyl L-alanine amide including electron correlation |
|
Source: JOURNAL OF MOLECULAR STRUCTURE,
567: 361-374 Sp. Iss. SI JUN 13 2001 |
|
Record
26 of 43 |
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Author(s): Hudaky, P; Jakli, I; Csaszar,
AG; Perczel, A |
|
Title: 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 |
|
Source: JOURNAL OF COMPUTATIONAL
CHEMISTRY, 22 (7): 732-751 MAY 2001 |
|
Record
27 of 43 |
|
Author(s): Zamora, MA; Baldoni, HA;
Bombasaro, JA; Mak, ML; Perczel, A; Farkas, O; Enriz, RD |
|
Title: An exploratory ab initio study
of the full conformational space of N-acetyl-L-cysteine-N-methylamide |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 540: 271-283 MAY 4 2001 |
|
Record
28 of 43 |
|
Author(s): Perczel, A; Csaszar, AG |
|
Title: Toward direct determination of
conformations of protein building units from multidimensional NMR experiments
part II: A theoretical case study of Formyl-L-Valine amide |
|
Source: CHEMISTRY-A EUROPEAN JOURNAL, 7
(5): 1069-1083 MAR 2 2001 |
|
Record
29 of 43 |
|
Author(s): Chasse, GA; Rodriguez, AM; Mak,
ML; Deretey, E; Perczel, A; Sosa, CP; Enriz, RD; Csizmadia, IG |
|
Title: Peptide and protein folding |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 537: 319-361 Sp. Iss. SI MAR 12 2001 |
|
Record
30 of 43 |
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Author(s): Ramek, M; Yu, CH; Sakon, J;
Schafer, L |
|
Title: Ab initio study of the
conformational dependence of the nonplanarity of the peptide group |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
104 (42): 9636-9645 OCT 26 2000 |
|
Record
31 of 43 |
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Author(s): 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 |
|
Title: Prospects in computational
molecular medicine: a millennial mega-project on peptide folding |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 500: 5-58 APR 3 2000 |
|
Record
32 of 43 |
|
Author(s): Perczel, A; Hudaky, P;
Csizmadia, IG |
|
Title: 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 |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 500: 59-96 APR 3 2000 |
|
Record
33 of 43 |
|
Author(s): Perczel, A; Csaszar, AG |
|
Title: 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 |
|
Source: JOURNAL OF COMPUTATIONAL
CHEMISTRY, 21 (10): 882-900 JUL 30 2000 |
|
Record
34 of 43 |
|
Author(s): Mak, ML; Salpietro, SJ; Enriz,
RD; Csizmadia, IG |
|
Title: An exploratory ab initio study
on the conformations of ethylguanidine in its neutral [CH3-CH2-NH-C(=NH)NH2]
and protonated [CH3-CH2-NH-C(NH2)(2)] forms |
|
Source: CANADIAN JOURNAL OF
CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 78 (5): 626-641 AUG 2000 |
|
Record
35 of 43 |
|
Author(s): Jakli, I; Perczel, A; Farkas, O;
Csaszar, AG; Sosa, C; Csizmadia, IG |
|
Title: 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-NH2 |
|
Source: JOURNAL OF COMPUTATIONAL
CHEMISTRY, 21 (8): 626-655 JUN 2000 |
|
Record
36 of 43 |
|
Author(s): Vank, JC; Sosa, CP; Perczel, A;
Csizmadia, IG |
|
Title: 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 |
|
Source: CANADIAN JOURNAL OF
CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 78 (3): 395-408 MAR 2000 |
|
Record
37 of 43 |
|
Author(s): Patel, MA; Deretey, E;
Csizmadia, IG |
|
Title: Will ab initio and DFT drug
design be practical in the 21st Century? A case study involving a structural
analysis of the beta(2)-adrenergic G-protein coupled receptor |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 492: 1-18 NOV 29 1999 |
|
Record
38 of 43 |
|
Author(s): Santagata, LN; Suvire, FD;
Enriz, RD; Torday, LL; Csizmadia, IG |
|
Title: A geometrical algorithm to
search the conformational space (GASCOS) of flexible molecules |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 465 (1): 33-67 MAY 31 1999 |
|
Record
39 of 43 |
|
Author(s): Baldoni, HA; Rodriguez, AM;
Zamora, MA; Zamarbide, GN; Enriz, RD; Farkas, O; Csaszar, P; Torday, LL;
Sosa, CP; Jakli, I; Perzel, A; Papp, JG; Hollosi, M; Csizmadia, IG |
|
Title: Peptide models - XXIV: An ab
initio study on N-formyl-L-prolinamide with trans peptide bond. The existence
or non-existence of alpha(L) and epsilon(L) conformations |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 465 (1): 79-91 MAY 31 1999 |
|
Record
40 of 43 |
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Author(s): Csaszar, AG; Perczel, A |
|
Title: Ab initio characterization of
building units in peptides and proteins |
|
Source: PROGRESS IN BIOPHYSICS &
MOLECULAR BIOLOGY, 71 (2): 243-309 1999 |
|
Record
41 of 43 |
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Author(s): Wu, YD; Wang, DP |
|
Title: Theoretical studies of
beta-peptide models |
|
Source: JOURNAL OF THE AMERICAN CHEMICAL
SOCIETY, 120 (51): 13485-13493 DEC 30 1998 |
|
Record
42 of 43 |
|
Author(s): Rodriguez, AM; Baldoni, HA;
Suvire, F; Vazquez, RN; Zamarbide, G; Enriz, RD; Farkas, O; Perczel, A;
McAllister, MA; Torday, LL; Papp, JG; Csizmadia, IG |
|
Title: 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 |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 455 (2-3): 275-301 DEC 18 1998 |
|
Record
43 of 43 |
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Author(s): Jakli, I; Perczel, A; Farkas, O;
Hollosi, M; Csizmadia, IG |
|
Title: 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 |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 455 (2-3): 303-314 DEC 18 1998 |