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Record
1 of 54 |
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Author(s): Huang, ZJ; Yu, WB; Lin, ZJ |
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Title: Exploration of the full
conformational landscapes of gaseous aromatic amino acid phenylalanine: An ab
initio study |
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Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 758 (2-3): 195-202 JAN 31 2006 |
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Record
2 of 54 |
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Author(s): Kaczor, A; Reva, ID; Proniewicz,
LM; Fausto, R |
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Title: Importance of entropy in the
conformational equilibrium of phenylalanine: A matrix-isolation infrared
spectroscopy and density functional theory study |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
110 (7): 2360-2370 FEB 23 2006 |
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Record
3 of 54 |
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Author(s): Toroz, D; Van Mourik, T |
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Title: The structure of the gas-phase
tyrosine-glycine dipeptide |
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Source: MOLECULAR PHYSICS, 104 (4):
559-570 FEB 20 2006 |
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Record
4 of 54 |
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Author(s): Song, IK; Kang, YK |
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Title: Conformational preference and
cis-trans isomerization of 4(R)-substituted proline residues |
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Source: JOURNAL OF PHYSICAL CHEMISTRY B,
110 (4): 1915-1927 FEB 2 2006 |
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Record
5 of 54 |
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Author(s): Selvarengan, P; Kolandaivel, P |
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Title: Theoretical study of CH...O
hydrogen bond in proton transfer reaction of glycine |
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Source: INTERNATIONAL JOURNAL OF QUANTUM
CHEMISTRY, 106 (4): 1001-1008 MAR 15 2006 |
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Record
6 of 54 |
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Author(s): Kolandaivel, P; Selvarengan, P;
Gunavathy, KV |
|
Title: Structure and potential energy
surface studies on 3(10) helices of hen egg white lysozyme and Phaseolus
vulgaris arcelin-1 proteins |
|
Source: BIOCHIMICA ET BIOPHYSICA
ACTA-PROTEINS AND PROTEOMICS, 1764 (1): 138-145 JAN 2006 |
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Record
7 of 54 |
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Author(s): Bour, P; Keiderling, TA |
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Title: Vibrational spectral simulation
for peptides of mixed secondary structure: Method comparisons with the TrpZip
model hairpin |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY B,
109 (49): 23687-23697 DEC 15 2005 |
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Record
8 of 54 |
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Author(s): Pollreisz, F; Gomory, I;
Schlosser, G; Vekey, K; Solt, I; Csaszar, AG |
|
Title: Mass spectrometric and
quantum-chemical study on the structure, stability, and chirality of
protonated serine dimers |
|
Source: CHEMISTRY-A EUROPEAN JOURNAL, 11
(20): 5908-5916 OCT 7 2005 |
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Record
9 of 54 |
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Author(s): Song, IK; Kang, YK |
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Title: Puckering transition of
4-substituted proline residues |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY B,
109 (35): 16982-16987 SEP 8 2005 |
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Record
10 of 54 |
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Author(s): Cappelli, C; Monti, S; Rizzo, A |
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Title: Effect of the environment on
vibrational infrared and circular dichroism spectra of (S)-proline |
|
Source: INTERNATIONAL JOURNAL OF QUANTUM
CHEMISTRY, 104 (5): 744-757 SEP 15 2005 |
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Record
11 of 54 |
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Author(s): Selvarengan, P; Kolandaivel, P |
|
Title: Study of nonplanarity of peptide
bond using theoretical calculations |
|
Source: BIOORGANIC CHEMISTRY, 33 (4):
253-263 AUG 2005 |
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Record
12 of 54 |
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Author(s): Tulip, PR; Clark, SJ |
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Title: Structural and electronic
properties of L-amino acids |
|
Source: PHYSICAL REVIEW B, 71 (19): Art.
No. 195117 MAY 2005 |
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Record
13 of 54 |
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Author(s): Bombasaro, JA; Rodriguez, AM;
Enriz, RD |
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Title: Comprehensive conformational
analysis of N-acetyl-L-tryptophane-N-methylamide. An ab initio and DFT study |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 724 (1-3): 173-184 JUN 10 2005 |
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Record
14 of 54 |
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Author(s): Leung, K; Rempe, SB |
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Title: Ab initio molecular dynamics
study of glycine intramolecular proton transfer in water |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 122
(18): Art. No. 184506 MAY 8 2005 |
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Record
15 of 54 |
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Author(s): Kang, YK; Park, HS |
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Title: Transition of prolyl puckering
in a model of polyproline |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 718 (1-3): 17-21 MAR 31 2005 |
|
Record
16 of 54 |
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Author(s): Selvarengan, P; Kolandaivel, P |
|
Title: Study of metal ions (Na+, K+)
interaction with different conformations of glycine molecule |
|
Source: INTERNATIONAL JOURNAL OF QUANTUM
CHEMISTRY, 102 (4): 427-434 APR 15 2005 |
|
Record
17 of 54 |
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Author(s): Jeon, IS; Ahn, DS; Park, SW;
Lee, S; Kim, SK |
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Title: Structures and isomerization of
serine in aqueous solution: Computational study |
|
Source: CHEMICAL PHYSICS LETTERS, 403
(1-3): 72-76 FEB 14 2005 |
|
Record
18 of 54 |
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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
19 of 54 |
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Author(s): van Mourik, T |
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Title: First-principles quantum
chemistry in the life sciences |
|
Source: PHILOSOPHICAL TRANSACTIONS OF
THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING
SCIENCES, 362 (1825): 2653-2670 DEC 15 2004 |
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Record
20 of 54 |
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Author(s): Jeon, IS; Ahn, DS; Park, SW;
Lee, S; Kim, B |
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Title: Structures and isomerization of
neutral and zwitterion serine-water clusters: Computational study |
|
Source: INTERNATIONAL JOURNAL OF QUANTUM
CHEMISTRY, 101 (1): 55-66 JAN 5 2005 |
|
Record
21 of 54 |
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Author(s): Allen, WD; Czinki, E; Csaszar,
AG |
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Title: Molecular structure of proline |
|
Source: CHEMISTRY-A EUROPEAN JOURNAL, 10
(18): 4512-4517 SEP 20 2004 |
|
Record
22 of 54 |
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Author(s): Tulip, PR; Clark, SJ |
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Title: Dielectric and vibrational
properties of amino acids |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 121
(11): 5201-5210 SEP 15 2004 |
|
Record
23 of 54 |
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Author(s): Hudaky, I; Hudaky, P; Perczel, A |
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Title: Solvation model induced
structural changes in peptides. A quantum chemical study on ramachandran
surfaces and conformers of alanine diamide using the polarizable continuum
model |
|
Source: JOURNAL OF COMPUTATIONAL
CHEMISTRY, 25 (12): 1522-1531 SEP 2004 |
|
Record
24 of 54 |
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Author(s): Czinki, E; Csaszar, AG |
|
Title: On NMR isotropic chemical shift
surfaces of peptide models |
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Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 675 (1-3): 107-116 APR 30 2004 |
|
Record
25 of 54 |
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Author(s): Selvarengan, P; Kolandaivel, P |
|
Title: Potential energy surface study
on glycine, alanine and their zwitterionic forms |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 671 (1-3): 77-86 FEB 23 2004 |
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Record
26 of 54 |
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Author(s): Kang, YK |
|
Title: Ring flip of proline residue via
the transition state with an envelope conformation |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY B,
108 (17): 5463-5465 APR 29 2004 |
|
Record
27 of 54 |
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Author(s): Kohtani, M; Breaux, GA; Jarrold,
MF |
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Title: Water molecule adsorption on
protonated dipeptides |
|
Source: JOURNAL OF THE AMERICAN CHEMICAL
SOCIETY, 126 (4): 1206-1213 FEB 4 2004 |
|
Record
28 of 54 |
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Author(s): Ahn, DS; Park, SW; Jeon, IS;
Lee, MK; Kim, NH; Han, YH; Lee, S |
|
Title: Effects of microsolvation on the
structures and reactions of neutral and zwitterion alanine: Computational
study |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY B,
107 (50): 14109-14118 DEC 18 2003 |
|
Record
29 of 54 |
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Author(s): Perczel, A; Jakli, I; Csizmadia,
IG |
|
Title: 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 |
|
Source: CHEMISTRY-A EUROPEAN JOURNAL, 9
(21): 5332-5342 NOV 7 2003 |
|
Record
30 of 54 |
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Author(s): Gapeev, A; Dunbar, RC |
|
Title: Na+ affinities of gas-phase
amino acids by ligand exchange equilibrium |
|
Source: INTERNATIONAL JOURNAL OF MASS
SPECTROMETRY, 228 (2-3): 825-839 AUG 15 2003 |
|
Record
31 of 54 |
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Author(s): Perczel, A; Fuzery, AK; Csaszar,
AG |
|
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
32 of 54 |
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Author(s): Park, SW; Ahn, DS; Lee, S |
|
Title: Dynamic paths between neutral
alanine-water and zwitterionic alanine-water clusters: single, double and
triple proton transfer |
|
Source: CHEMICAL PHYSICS LETTERS, 371
(1-2): 74-79 MAR 28 2003 |
|
Record
33 of 54 |
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Author(s): Marino, T; Russo, N; Toscano, M |
|
Title: Interaction of Li+, Na+, and K+
with the proline amino acid. Complexation modes, potential energy profiles,
and metal ion affinities |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY B,
107 (11): 2588-2594 MAR 20 2003 |
|
Record
34 of 54 |
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Author(s): Tortonda, FR; Pascual-Ahuir, JL;
Silla, E; Tunon, I |
|
Title: A theoretical study of solvent
effects on the conformational equilibria of neutral glycine in aqueous
solution |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 623: 203-210 APR 4 2003 |
|
Record
35 of 54 |
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Author(s): Bisker-Leib, V; Doherty, MF |
|
Title: Modeling crystal shape of polar
organic materials: Applications to amino acids |
|
Source: CRYSTAL GROWTH & DESIGN, 3
(2): 221-237 MAR-APR 2003 |
|
Record
36 of 54 |
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Author(s): Czinki, E; Csaszar, AG; Perczel,
A |
|
Title: A theoretical case study of type
I and type II beta-turns |
|
Source: CHEMISTRY-A EUROPEAN JOURNAL, 9
(5): 1182-1191 MAR 3 2003 |
|
Record
37 of 54 |
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Author(s): Czinki, E; Csaszar, AG |
|
Title: Conformers of gaseous proline |
|
Source: CHEMISTRY-A EUROPEAN JOURNAL, 9
(4): 1008-1019 FEB 17 2003 |
|
Record
38 of 54 |
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Author(s): Selvarengan, P; Kolandaivel, P |
|
Title: Studies of solvent effects on
conformers of glycine molecule |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 617: 99-106 OCT 31 2002 |
|
Record
39 of 54 |
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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
40 of 54 |
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Author(s): Cardenas, C; Obregon, M; Llanos,
EJ; Machado, E; Bohorquez, HJ; Villaveces, JL; Patarroyo, ME |
|
Title: Constructing a useful tool for
characterizing amino acid conformers by means of quantum chemical and graph
theory indices |
|
Source: COMPUTERS & CHEMISTRY, 26
(6): 667-682 NOV 2002 |
|
Record
41 of 54 |
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Author(s): Watson, TM; Hirst, JD |
|
Title: Density functional theory
vibrational frequencies of amides and amide dimers |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
106 (34): 7858-7867 AUG 29 2002 |
|
Record
42 of 54 |
|
Author(s): Bour, P; Kubelka, J; Keiderling,
TA |
|
Title: Ab initio quantum mechanical
models of peptide helices and their vibrational spectra |
|
Source: BIOPOLYMERS, 65 (1): 45-59 OCT 5
2002 |
|
Record
43 of 54 |
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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
44 of 54 |
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Author(s): Chaudhuri, P; Canuto, S |
|
Title: An ab initio study of the
peptide bond formation between alanine and glycine: electron correlation
effects on the structure and binding energy |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 577 (2-3): 267-279 JAN 31 2002 |
|
Record
45 of 54 |
|
Author(s): Stepanian, SG; Reva, ID;
Radchenko, ED; Adamowicz, L |
|
Title: Conformers of nonionized
proline. Matrix-isolation infrared and post-Hartree-Fock ab initio study |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
105 (47): 10664-10672 NOV 29 2001 |
|
Record
46 of 54 |
|
Author(s): Farrugia, JM; O'Hair, RAJ; Reid,
GE |
|
Title: Do all b(2) ions have oxazolone
structures? Multistage mass spectrometry and ab initio studies on protonated
N-acyl amino acid methyl ester model systems |
|
Source: INTERNATIONAL JOURNAL OF MASS
SPECTROMETRY, 210 (1-3): 71-87 Sp. Iss. SI OCT 1 2001 |
|
Record
47 of 54 |
|
Author(s): Mark, P; Nilsson, L |
|
Title: Molecular dynamics simulations
of the Ala-Pro dipeptide in water: Conformational dynamics of trans and cis
isomers using different water models |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY B,
105 (33): 8028-8035 AUG 23 2001 |
|
Record
48 of 54 |
|
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
49 of 54 |
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Author(s): Mohle, K; Hofmann, HJ; Thiel, W |
|
Title: Description of peptide and
protein secondary structures employing semiempirical methods |
|
Source: JOURNAL OF COMPUTATIONAL
CHEMISTRY, 22 (5): 509-520 APR 15 2001 |
|
Record
50 of 54 |
|
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
51 of 54 |
|
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
52 of 54 |
|
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
53 of 54 |
|
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
54 of 54 |
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Author(s): Foloppe, N; MacKerell, AD |
|
Title: Contribution of the
phosphodiester backbone and glycosyl linkage intrinsic torsional energetics
to DNA structure and dynamics |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY B,
103 (49): 10955-10964 DEC 9 1999 |