Record 1 of 152

Author(s): Kumar, S; Rai, AK; Singh, VB; Rai, SB

Title: Vibrational spectrum of glycine molecule

Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 61 (11-12): 2741-2746 SEP 2005


Record 2 of 152

Author(s): Wang, WH; Cao, GY

Title: Investigations of double proton transfer and one-electron oxidation behavior in double H-bonded glycine-formamide complex in the gas phase

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 726 (1-3): 17-24 AUG 1 2005


Record 3 of 152

Author(s): Wang, WZ; Zhang, Y; Huang, KX

Title: Unconventional interaction in N(P)-related systems

Source: CHEMICAL PHYSICS LETTERS, 411 (4-6): 439-444 AUG 15 2005


Record 4 of 152

Author(s): Senent, ML; Villa, M; Dominguez-Gomez, R; Fernandez-Clavero, A

Title: Ab initio study of the far infrared spectrum of glycine

Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 104 (4): 551-561 SEP 5 2005


Record 5 of 152

Author(s): Miller, TF; Clary, DC; Meijer, AJHM

Title: Collision-induced conformational changes in glycine

Source: JOURNAL OF CHEMICAL PHYSICS, 122 (24): Art. No. 244323 JUN 22 2005


Record 6 of 152

Author(s): Chung-Phillips, A

Title: Polyglycine conformational analysis: Calculated vs experimental gas-phase basicities and proton affinities

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 109 (26): 5917-5932 JUL 7 2005


Record 7 of 152

Author(s): Jarmelo, S; Lapinski, L; Nowak, MJ; Carey, PR; Fausto, R

Title: Preferred conformers and photochemical (lambda > 200 nm) reactivity of serine and 3,3-dideutero-serine in the neutral form

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 109 (25): 5689-5707 JUN 30 2005


Record 8 of 152

Author(s): Leung, K; Rempe, SB

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


Record 9 of 152

Author(s): Li, P; Bu, YX

Title: Double proton transfer and one-electron oxidation behavior in double H-bonded glycinamide-glycine complex in the gas phase

Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 26 (6): 552-560 APR 30 2005


Record 10 of 152

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 11 of 152

Author(s): Miao, R; Jin, C; Yang, GS; Hong, J; Zhao, CM; Zhu, LG

Title: Comprehensive density functional theory study on serine and related ions in gas phase: Conformations, gas phase basicities, and acidities

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 109 (10): 2340-2349 MAR 17 2005


Record 12 of 152

Author(s): Dabkowska, I; Gutowski, M; Rak, J

Title: Interaction with glycine increases stability of a mutagenic tautomer of uracil. A density functional theory study

Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127 (7): 2238-2248 FEB 23 2005


Record 13 of 152

Author(s): Constantino, E; Rodriguez-Santiago, L; Sodupe, M; Tortajada, J

Title: Interaction of Co+ and Co2+ with glycine. A theoretical study

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 109 (1): 224-230 JAN 13 2005


Record 14 of 152

Author(s): Herrera, B; Dolgounitcheva, O; Zakrzewski, VG; Toro-Labbe, A; Ortiz, JV

Title: Conformational effects on glycine ionization energies and Dyson orbitals

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 108 (52): 11703-11708 DEC 30 2004


Record 15 of 152

Author(s): Dehareng, D; Dive, G

Title: Vertical ionization energies of alpha-L-amino acids as a function of their conformation: an ab initio study

Source: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 5 (11-12): 301-332 NOV-DEC 2004


Record 16 of 152

Author(s): Allen, WD; Czinki, E; Csaszar, AG

Title: Molecular structure of proline

Source: CHEMISTRY-A EUROPEAN JOURNAL, 10 (18): 4512-4517 SEP 20 2004


Record 17 of 152

Author(s): Blanco, S; Lesarri, A; Lopez, JC; Alonso, JL

Title: The gas-phase structure of alanine

Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126 (37): 11675-11683 SEP 22 2004


Record 18 of 152

Author(s): Miller, TF; Clary, DC

Title: Quantum free energies of the conformer of glycine on an ab intito potential energy surface

Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 6 (10): 2563-2571 MAY 21 2004


Record 19 of 152

Author(s): Nagy, PI; Takacs-Novak, K

Title: Tautomeric and conformational equilibria of biologically important (hydroxyphenyl)alkylamines in the gas phase and in aqueous solution

Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 6 (10): 2838-2848 MAY 21 2004


Record 20 of 152

Author(s): Ai, HQ; Bu, YX; Li, P; Chen, ZD; Hu, XQ

Title: Structures and positive binding energies of glycine-2Li(+) in the gas phase: a theoretical study on optimal reaction pathway and proton transfer induced by two lithium cations

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 678 (1-3): 91-103 JUN 14 2004


Record 21 of 152

Author(s): Ai, HQ; Bu, YX; Li, P; Li, ZQ

Title: Fragmentation and deformation mechanism of glycine isomers in gas phase: Investigations of charge effect

Source: JOURNAL OF CHEMICAL PHYSICS, 120 (24): 11600-11614 JUN 22 2004


Record 22 of 152

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


Record 23 of 152

Author(s): Ai, HQ; Bu, YX; Li, P; Sun, LX

Title: Marked increments of stability and proton affinity of the protonated, zwitterionic glycine induced by the attachment of two excess electrons

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 108 (18): 4156-4162 MAY 6 2004


Record 24 of 152

Author(s): Balta, B; Aviyente, V

Title: Solvent effects on glycine II. Water-assisted tautomerization

Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (5): 690-703 APR 15 2004


Record 25 of 152

Author(s): Gambino, GL; Lombardo, GM; Grassi, A; Marletta, G

Title: Molecular modeling of interactions between L-lysine and a hydroxylated quartz surface

Source: JOURNAL OF PHYSICAL CHEMISTRY B, 108 (8): 2600-2607 FEB 26 2004


Record 26 of 152

Author(s): Ai, HQ; Bu, YX

Title: Hydrates of the most stable gas-phase mono- and di-protonated glycine derivatives: Origin of no reservation energy bond in glycine-2H(2+)

Source: JOURNAL OF CHEMICAL PHYSICS, 120 (5): 2208-2214 FEB 1 2004


Record 27 of 152

Author(s): Brinkmann, NR; Tschumper, GS; Yan, G; Schaefer, HF

Title: An alternative mechanism for the dimerization of formic acid

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 107 (47): 10208-10216 NOV 27 2003


Record 28 of 152

Author(s): Yamabe, S; Ono, N; Tsuchida, N

Title: Molecular interactions between glycine and H2O affording the zwitterion

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 107 (39): 7915-7922 OCT 2 2003


Record 29 of 152

Author(s): Balta, B; Aviyente, V

Title: Solvent effects on glycine. I. A supermolecule modeling of tautomerization via intramolecular proton transfer

Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 24 (14): 1789-1802 NOV 15 2003


Record 30 of 152

Author(s): Calaza, FC; Rigo, MV; Rinaldoni, AN; Masman, MF; Koo, JCP; Rodriguez, AM; Enriz, RD

Title: Comprehensive conformational analysis of N-acetyl-L-isoleucine-N-methylamide: an ab initio study

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 634: 201-213 SEP 5 2003


Record 31 of 152

Author(s): Wesendrup, R; Laerdahl, JK; Compton, RN; Schwerdtfeger, P

Title: Biomolecular homochirality and electroweak interactions. I. The Yamagata hypothesis

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 107 (34): 6668-6673 AUG 28 2003


Record 32 of 152

Author(s): Li, P; Bu, YX; Ai, HQ

Title: Conformational study of glycine amide using density functional theory

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 107 (33): 6419-6428 AUG 21 2003


Record 33 of 152

Author(s): Kuan, YJ; Charnley, SB; Huang, HC; Tseng, WL; Kisiel, Z

Title: Interstellar glycine

Source: ASTROPHYSICAL JOURNAL, 593 (2): 848-867 Part 1 AUG 20 2003


Record 34 of 152

Author(s): Gordon, ML; Cooper, G; Morin, C; Araki, T; Turci, CC; Kaznatcheev, K; Hitchcock, AP

Title: Inner-shell excitation spectroscopy of the peptide bond: Comparison of the C 1s, N 1s, and O 1s spectra of glycine, glycyl-glycine, and glycyl-glycyl-glycine

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 107 (32): 6144-6159 AUG 14 2003


Record 35 of 152

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 36 of 152

Author(s): Ai, HQ; Bu, YX; Li, P

Title: Intramolecular proton transfer induced by divalent alkali earth metal cation in the gas state

Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 94 (4): 205-214 SEP 5 2003


Record 37 of 152

Author(s): Gomez-Zavaglia, A; Fausto, R

Title: Low-temperature solid-state FTIR study of glycine, sarcosine and N,N-dimethylglycine: observation of neutral forms of simple alpha-amino acids in the solid state

Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 5 (15): 3154-3161 2003


Record 38 of 152

Author(s): Ai, HQ; Bu, YX; Han, KL

Title: Glycine-Zn+/Zn2+ and their hydrates: On the number of water molecules necessary to stabilize the switterionic glycine-Zn+/Zn2+ over the nonzwitterionic ones

Source: JOURNAL OF CHEMICAL PHYSICS, 118 (24): 10973-10985 JUN 22 2003


Record 39 of 152

Author(s): Wang, WZ; Pu, XM; Zheng, WX; Wong, NB; Tian, AM

Title: Some theoretical observations on the 1 : 1 glycine zwitterion-water complex

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 626: 127-132 MAY 30 2003


Record 40 of 152

Author(s): Pu, XM; Wang, WZ; Zheng, WX; Wong, NB; Tian, AM

Title: The gas-phase conformations of (N-Cl)-glycine: some theoretical observations

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 626: 133-142 MAY 30 2003


Record 41 of 152

Author(s): Lambie, B; Ramaekers, R; Maes, G

Title: On the contribution of intramolecular H-bonding entropy to the conformational stability of alanine conformations

Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 59 (6): 1387-1397 APR 2003


Record 42 of 152

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 43 of 152

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 44 of 152

Author(s): Kang, JH; Toomes, RL; Polcik, M; Kittel, M; Hoeft, JT; Efstathiou, V; Woodruff, DP; Bradshaw, AM

Title: Structural investigation of glycine on Cu(100) and comparison to glycine on Cu(110)

Source: JOURNAL OF CHEMICAL PHYSICS, 118 (13): 6059-6071 APR 1 2003


Record 45 of 152

Author(s): Wang, WZ; Pu, XM; Zheng, WX; Wong, NB; Tian, AM

Title: Hyperconjugation versus intramolecular hydrogen bond: origin of the conformational preference of gaseous glycine

Source: CHEMICAL PHYSICS LETTERS, 370 (1-2): 147-153 MAR 7 2003


Record 46 of 152

Author(s): Czinki, E; Csaszar, AG

Title: Conformers of gaseous proline

Source: CHEMISTRY-A EUROPEAN JOURNAL, 9 (4): 1008-1019 FEB 17 2003


Record 47 of 152

Author(s): Ai, HQ; Bu, YX; Chen, ZD

Title: Theoretical investigation of glycine-2Be(n+) (n=0,1,2) complexes in gas phase: Origin of negative dissociation energies

Source: JOURNAL OF CHEMICAL PHYSICS, 118 (4): 1761-1772 JAN 22 2003


Record 48 of 152

Author(s): Kirschner, KN; Lewin, AH; Bowen, JP

Title: Molecular mechanics force-field development for amino acid zwitterions

Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 24 (1): 111-128 JAN 15 2003


Record 49 of 152

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 50 of 152

Author(s): Wang, WZ; Zheng, WX; Pu, XM; Wong, NB; Tian, AM

Title: The 1 : 1 glycine-water complex: some theoretical observations

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 618 (3): 235-244 NOV 29 2002


Record 51 of 152

Author(s): Chocholousova, J; Vacek, J; Huisken, F; Werhahn, O; Hobza, P

Title: Stacked structure of the glycine dimer is more stable than the cyclic planar geometry with two O-H center dot center dot center dot O hydrogen bonds: Concerted action of empirical, high-level nonempirical ab initio, and experimental studies

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 106 (47): 11540-11549 NOV 28 2002


Record 52 of 152

Author(s): Moision, RM; Armentrout, PB

Title: Experimental and theoretical dissection of sodium cation/glycine interactions

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 106 (43): 10350-10362 OCT 31 2002


Record 53 of 152

Author(s): Bakri, B; Demaison, J; Kleiner, I; Margules, L; Mollendal, H; Petitprez, D; Wlodarczak, G

Title: Rotational spectrum, hyperfine structure, and internal rotation of methyl carbamate

Source: JOURNAL OF MOLECULAR SPECTROSCOPY, 215 (2): 312-316 OCT 2002


Record 54 of 152

Author(s): Weinkauf, R; Schermann, JP; de Vries, MS; Kleinermanns, K

Title: Molecular physics of building blocks of life under isolated or defined conditions

Source: EUROPEAN PHYSICAL JOURNAL D, 20 (3): 309-316 SEP 2002


Record 55 of 152

Author(s): Ai, HQ; Bu, YX; Han, KL

Title: Structure and property of glycine's derivatives bound by multications (H+, Li+, and Na+): A theoretical study

Source: JOURNAL OF CHEMICAL PHYSICS, 117 (16): 7593-7602 OCT 22 2002


Record 56 of 152

Author(s): Dabkowska, I; Rak, J; Gutowski, M

Title: Computational study of hydrogen-bonded complexes between the most stable tautomers of glycine and uracil

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 106 (32): 7423-7433 AUG 15 2002


Record 57 of 152

Author(s): Shoeib, T; Siu, KWM; Hopkinson, AC

Title: Silver ion binding energies of amino acids: Use of theory to assess the validity of experimental silver ion basicities obtained from the kinetic method

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 106 (25): 6121-6128 JUN 27 2002


Record 58 of 152

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 59 of 152

Author(s): Hoyau, S; Pelicier, JP; Rogalewicz, F; Hoppilliard, Y; Ohanessian, G

Title: Complexation of glycine by atomic metal cations in the gas phase

Source: EUROPEAN JOURNAL OF MASS SPECTROMETRY, 7 (4-5): 303-311 2001


Record 60 of 152

Author(s): Headley, AD; Starnes, SD

Title: Conformational analysis of alpha-trifluoroalanine: a theoretical study

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 572: 89-95 SEP 17 2001


Record 61 of 152

Author(s): Shuler, K; Dykstra, CE

Title: Electrical influence on molecular conformation in glyoxal and glycine

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 547: 309-317 JUL 23 2001


Record 62 of 152

Author(s): Pacios, LF; Gomez, PC

Title: Atomic charges in conformers of gaseous glycine

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 544: 237-251 JUL 2 2001


Record 63 of 152

Author(s): Rak, J; Skurski, P; Gutowski, M

Title: An ab initio study of the betaine anion-dipole-bound anionic state of a model zwitterion system

Source: JOURNAL OF CHEMICAL PHYSICS, 114 (24): 10673-10681 JUN 22 2001


Record 64 of 152

Author(s): Pacios, LF; Galvez, O; Gomez, PC

Title: Intramolecular effects and relative stabilities of conformers of gaseous glycine

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 105 (21): 5232-5241 MAY 31 2001


Record 65 of 152

Author(s): Pacios, LF; Gomez, PC

Title: Intramolecular interactions and intramolecular hydrogen bonding in conformers of gaseous glycine

Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 22 (7): 702-716 MAY 2001


Record 66 of 152

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 67 of 152

Author(s): Improta, R; Barone, V; Kudin, KN; Scuseria, GE

Title: Structure and conformational behavior of biopolymers by density functional calculations employing periodic boundary conditions. I. The case of polyglycine, polyalanine, and poly-alpha-aminoisobutyric acid in vacuo

Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 123 (14): 3311-3322 APR 11 2001


Record 68 of 152

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 69 of 152

Author(s): Chu, IK; Shoeib, T; Guo, X; Rodriquez, CF; Lan, TC; Hopkinson, AC; Siu, KWM

Title: Characterization of the product ions from the collision-induced dissociation of argentinated peptides

Source: JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 12 (2): 163-175 FEB 2001


Record 70 of 152

Author(s): Noguera, M; Rodriguez-Santiago, L; Sodupe, M; Bertran, J

Title: Protonation of glycine, serine and cysteine. Conformations, proton affinities and intrinsic basicities

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 537: 307-318 Sp. Iss. SI MAR 12 2001


Record 71 of 152

Author(s): Aleman, C

Title: A computational study of partially modified retro-inverso valine dipeptides: Effect of the side chain on the conformational preferences of malonyl and gem-diamino residues

Source: JOURNAL OF PHYSICAL CHEMISTRY B, 105 (4): 860-866 FEB 1 2001


Record 72 of 152

Author(s): Pulkkinen, S; Noguera, M; Rodriguez-Santiago, L; Sodupe, M; Bertran, J

Title: Gas phase intramolecular proton transfer in cationized glycine and chlorine substituted derivatives (M-gly, M = Na+, Mg2+, Cu+, Ni+, and Cu2+): Existence of zwitterionic structures?

Source: CHEMISTRY-A EUROPEAN JOURNAL, 6 (23): 4393-4399 DEC 1 2000


Record 73 of 152

Author(s): Chaban, GM; Jung, JO; Gerber, RB

Title: Anharmonic vibrational spectroscopy of glycine: Testing of ab initio and empirical potentials

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 104 (44): 10035-10044 NOV 9 2000


Record 74 of 152

Author(s): Gutowski, M; Skurski, P; Simons, J

Title: Dipole-bound anions of glycine based on the zwitterion and neutral structures

Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 122 (41): 10159-10162 OCT 18 2000


Record 75 of 152

Author(s): Kassab, E; Langlet, J; Evleth, E; Akacem, Y

Title: Theoretical study of solvent effect on intramolecular proton transfer of glycine

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 531: 267-282 OCT 23 2000


Record 76 of 152

Author(s): Bludsky, O; Chocholousova, J; Vacek, J; Huisken, F; Hobza, P

Title: Anharmonic treatment of the lowest-energy conformers of glycine: A theoretical study

Source: JOURNAL OF CHEMICAL PHYSICS, 113 (11): 4629-4635 SEP 15 2000


Record 77 of 152

Author(s): Headley, AD; Starnes, SD

Title: Ab initio study of anomeric effect in 2,2-difluoroglycine

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 507: 281-287 JUL 24 2000


Record 78 of 152

Author(s): Rogalewicz, F; Hoppilliard, Y

Title: Low energy fragmentation of protonated glycine. An ab initio theoretical study

Source: INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 199 (1-3): 235-252 JUN 25 2000


Record 79 of 152

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 80 of 152

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 81 of 152

Author(s): Cerda, BA; Wesdemiotis, C

Title: Zwitterionic vs. charge-solvated structures in the binding of arginine to alkali metal ions in the gas phase

Source: ANALYST, 125 (4): 657-660 APR 2000


Record 82 of 152

Author(s): Rodriguez-Santiago, L; Sodupe, M; Oliva, A; Bertran, J

Title: Intramolecular proton transfer in glycine radical cation

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 104 (6): 1256-1261 FEB 17 2000


Record 83 of 152

Author(s): Polce, MJ; Wesdemiotis, C

Title: First generation and characterization of the enol of glycine, H2N-CH=C(OH)(2), in the gas phase

Source: JOURNAL OF MASS SPECTROMETRY, 35 (2): 251-257 FEB 2000


Record 84 of 152

Author(s): de Carvalho, LAEB; Marques, MPM; Teixeira-Dias, JJC

Title: Oxygen-by-sulfur substitutions in glycine: conformational and vibrational effects

Source: JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, (11): 2507-2514 NOV 1999


Record 85 of 152

Author(s): Jockusch, RA; Price, WD; Williams, ER

Title: Structure of cationized arginine (Arg center dot M+, M = H, Li, Na, K, Rb, and Cs) in the gas phase: Further evidence for zwitterionic arginine

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 103 (46): 9266-9274 NOV 18 1999


Record 86 of 152

Author(s): Dega-Szafran, Z; Katrusiak, A; Szafran, M

Title: Conformations of, and NHO hydrogen bond in, piperidine-1-valeric acid and its dihydrate

Source: JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, (9): 1967-1971 1999


Record 87 of 152

Author(s): McGlone, SJ; Elmes, PS; Brown, RD; Godfrey, PD

Title: Molecular structure of a conformer of glycine by microwave spectroscopy

Source: JOURNAL OF MOLECULAR STRUCTURE, 486: 225-238 Sp. Iss. SI AUG 10 1999


Record 88 of 152

Author(s): Lavrich, RJ; Farrar, JO; Tubergen, MJ

Title: Heavy-atom structure of alaninamide from rotational spectroscopy

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 103 (24): 4659-4663 JUN 17 1999


Record 89 of 152

Author(s): Stepanian, SG; Reva, ID; Radchenko, ED; Latajka, Z; Wierzejewska, M; Ratajczak, H

Title: Combined matrix isolation IR spectroscopic and ab initio quantum chemical study of the molecular structure of aminomethylphosphinic acid

Source: JOURNAL OF MOLECULAR STRUCTURE, 484 (1-3): 19-30 JUN 8 1999


Record 90 of 152

Author(s): Headley, AD; Starnes, SD

Title: Theoretical investigation of the gas phase tautomerization of sarcosine

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 467 (2): 95-101 JUL 16 1999


Record 91 of 152

Author(s): Stepanian, SG; Reva, ID; Radchenko, ED; Adamowicz, L

Title: Combined matrix-isolation infrared and theoretical DFT and ab initio study of the nonionized valine conformers

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 103 (22): 4404-4412 JUN 3 1999


Record 92 of 152

Author(s): Zhang, K; Chung-Phillips, A

Title: A computational study of intramolecular proton transfer in gaseous protonated glycine

Source: JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 39 (2): 382-395 MAR-APR 1999


Record 93 of 152

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 94 of 152

Author(s): Ivanov, AY; Sheina, G; Blagoi, YP

Title: FTIR spectroscopic study of the UV-induced rotamerization of glycine in the low temperature matrices (Kr, Ar, Ne)

Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 55 (1): 219-228 JAN 1999


Record 95 of 152

Author(s): Zhang, K; Chung-Phillips, A

Title: Conformers of gaseous protonated glycine

Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 19 (16): 1862-1876 DEC 1998


Record 96 of 152

Author(s): Carballeira, L; Perez-Juste, I

Title: Ab initio conformational analysis of alpha-aminoaldehydes and alpha-aminoketones in the gas phase and in aqueous solution

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 453: 233-245 OCT 30 1998


Record 97 of 152

Author(s): Headley, AD; Starnes, SD

Title: Theoretical studies on the gas phase tautomerization of N,N-dimethylglycine

Source: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 453: 247-253 OCT 30 1998


Record 98 of 152

Author(s): Chakraborty, D; Manogaran, S

Title: Vibrational analysis of glycine zwitterion - an ab initio study

Source: CHEMICAL PHYSICS LETTERS, 294 (1-3): 56-64 SEP 11 1998


Record 99 of 152

Author(s): Dega-Szafran, Z; Ratajczak-Sitarz, M; Prawniczak, L; Kosturkiewicz, Z; Koput, J; Szafran, M

Title: Conformational analysis of N-methylpyrrolidine betaine hydrochloride by X-ray diffraction and ab initio calculations

Source: JOURNAL OF CHEMICAL RESEARCH-S, (6): 296-+ JUN 1998


Record 100 of 152

Author(s): Hoyau, S; Ohanessian, G

Title: Interaction of alkali metal cations (Li+-Cs+) with glycine in the gas phase: A theoretical study

Source: CHEMISTRY-A EUROPEAN JOURNAL, 4 (8): 1561-1569 AUG 1998


Record 101 of 152

Author(s): Tajkhorshid, E; Jalkanen, KJ; Suhai, S

Title: Structure and vibrational spectra of the zwitterion L-alanine in the presence of explicit water molecules: A density functional analysis

Source: JOURNAL OF PHYSICAL CHEMISTRY B, 102 (30): 5899-5913 JUL 23 1998


Record 102 of 152

Author(s): Csaszar, AG; Allen, WD; Schaefer, HF

Title: In pursuit of the ab initio limit for conformational energy prototypes

Source: JOURNAL OF CHEMICAL PHYSICS, 108 (23): 9751-9764 JUN 15 1998


Record 103 of 152

Author(s): Alexandrov, V; Stepanian, S; Adamowicz, L

Title: Theoretical ab initio study of O-H vibrational band in gas-phase glycine conformers

Source: CHEMICAL PHYSICS LETTERS, 291 (1-2): 110-120 JUL 10 1998


Record 104 of 152

Author(s): Barlow, SM; Kitching, KJ; Haq, S; Richardson, NV

Title: A study of glycine adsorption on a Cu{110} surface using reflection absorption infrared spectroscopy

Source: SURFACE SCIENCE, 401 (3): 322-335 APR 10 1998


Record 105 of 152

Author(s): Kaschner, R; Hohl, D

Title: Density functional theory and biomolecules: A study of glycine, alanine, and their oligopeptides

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 102 (26): 5111-5116 JUN 25 1998


Record 106 of 152

Author(s): Stepanian, SG; Reva, ID; Radchenko, ED; Adamowicz, L

Title: Conformational behavior of alpha-alanine. Matrix-isolation infrared and theoretical DFT and ab initio study

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 102 (24): 4623-4629 JUN 11 1998


Record 107 of 152

Author(s): Zhang, K; Chung-Phillips, A

Title: Gas-phase basicity of glycine: A comprehensive ab initio study

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 102 (20): 3625-3634 MAY 14 1998


Record 108 of 152

Author(s): Price, WD; Jockusch, RA; Williams, ER

Title: Binding energies of protonated betaine complexes: A probe of zwitterion structure in the gas phase

Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 120 (14): 3474-3484 APR 15 1998


Record 109 of 152

Author(s): Topol, IA; Burt, SK; Toscano, M; Russo, N

Title: Protonation of glycine and alanine: proton affinities, intrinsic basicities and proton transfer path

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 430: 41-49 APR 14 1998


Record 110 of 152

Author(s): Adamo, C; Barone, V

Title: Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods

Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 19 (4): 418-429 MAR 1998


Record 111 of 152

Author(s): Stepanian, SG; Reva, ID; Radchenko, ED; Rosado, MTS; Duarte, MLTS; Fausto, R; Adamowicz, L

Title: Matrix-isolation infrared and theoretical studies of the glycine conformers

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 102 (6): 1041-1054 FEB 5 1998


Record 112 of 152

Author(s): Szafran, M; Koput, J; Baran, J; Glowiak, T

Title: Structure and vibrational spectra of pyridine betaine hydrochloride

Source: JOURNAL OF MOLECULAR STRUCTURE, 437: 123-142 Sp. Iss. SI DEC 15 1997


Record 113 of 152

Author(s): Okuyama-Yoshida, N; Nagaoka, M; Yamabe, T

Title: Potential energy function for intramolecular proton transfer reaction of glycine in aqueous solution

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 102 (1): 285-292 JAN 1 1998


Record 114 of 152

Author(s): Price, WD; Jockusch, RA; Williams, ER

Title: Is arginine a zwitterion in the gas phase?

Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 119 (49): 11988-11989 DEC 10 1997


Record 115 of 152

Author(s): Sirois, S; Proynov, EI; Nguyen, DT; Salahub, DR

Title: Hydrogen-bonding in glycine and malonaldehyde: Performance of the Lap1 correlation functional

Source: JOURNAL OF CHEMICAL PHYSICS, 107 (17): 6770-6781 NOV 1 1997


Record 116 of 152

Author(s): Nguyen, DT; Scheiner, AC; Andzelm, JW; Sirois, S; Salahub, DR; Hagler, AT

Title: A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment

Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 18 (13): 1609-1631 OCT 1997


Record 117 of 152

Author(s): Perczel, A; Farkas, O; Csaszar, AG; Csizmadia, IG

Title: Peptide models .20. Aromatic side-chain - Backbone interaction in phenylalanine-containing diamide model system. A systematic search for the identification of all the ab initio conformers of N-formyl-L-phenylalanine-amide

Source: CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 75 (8): 1120-1130 AUG 1997


Record 118 of 152

Author(s): Chakraborty, D; Manogaran, S

Title: Theoretical prediction of vibrational spectrum of N-glycylglycine hydrochloride: An ab initio study

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 101 (37): 6964-6969 SEP 11 1997


Record 119 of 152

Author(s): Proynov, EI; Sirois, S; Salahub, DR

Title: Extension of the LAP functional to include parallel spin correlation

Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 64 (4): 427-446 SEP 5 1997


Record 120 of 152

Author(s): Hu, CH; Chong, DP; Casida, ME

Title: The parametrized second-order Green function times screened interaction (pGW2) approximation for calculation of outer valence ionization potentials

Source: JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 85 (1-2): 39-46 APR 1997


Record 121 of 152

Author(s): Shirazian, S; Gronert, S

Title: The gas-phase conformations of valine: An ab initio study

Source: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 397: 107-112 JUN 2 1997


Record 122 of 152

Author(s): Baldridge, K; Klamt, A

Title: First principles implementation of solvent effects without outlying charge error

Source: JOURNAL OF CHEMICAL PHYSICS, 106 (16): 6622-6633 APR 22 1997


Record 123 of 152

Author(s): vonSzentpaly, L; Shamovsky, IL; Ghosh, R; Dakkouri, M

Title: Full ab initio conformational spectrum of alpha,alpha'-diaminoacetone

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 101 (16): 3032-3037 APR 17 1997


Record 124 of 152

Author(s): Hoyau, S; Ohanessian, G

Title: Absolute affinities of alpha-amino acids for Cu+ in the gas phase. A theoretical study

Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 119 (8): 2016-2024 FEB 26 1997


Record 125 of 152

Author(s): Rosado, MT; Duarte, MLTS; Fausto, R

Title: Conformational isomerism in glycine and dithioglycine: A comparative molecular orbital study

Source: PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 116: 153-173 1996


Record 126 of 152

Author(s): Headley, AD; Starnes, SD

Title: Conformational analysis of N-methylglycine and N,N-dimethylglycine by ab initio calculations

Source: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 370 (2-3): 147-155 OCT 30 1996


Record 127 of 152

Author(s): Neville, JJ; Zheng, Y; Hollebone, BP; Cann, NM; Brion, CE; Kim, CK; Wolfe, S

Title: EMS studies of larger molecules of chemical and biochemical interest

Source: CANADIAN JOURNAL OF PHYSICS, 74 (11-12): 773-781 NOV-DEC 1996


Record 128 of 152

Author(s): SerranoAndres, L; Fulscher, MP

Title: Theoretical study of the electronic spectroscopy of peptides .2. Glycine and N-acetylglycine

Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 118 (48): 12200-12206 DEC 4 1996


Record 129 of 152

Author(s): Neville, JJ; Zheng, Y; Brion, CE

Title: Glycine valence orbital electron densities: Comparison of electron momentum spectroscopy experiments with Hartree-Fock and density functional theories

Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 118 (43): 10533-10544 OCT 30 1996


Record 130 of 152

Author(s): Baeten, A; DeProft, F; Geerlings, P

Title: Proton affinity of amino acids: Their interpretation with density functional theory-based descriptors

Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 60 (4): 931-939 NOV 15 1996


Record 131 of 152

Author(s): Csaszar, AG

Title: Conformers of gaseous alpha-alanine

Source: JOURNAL OF PHYSICAL CHEMISTRY, 100 (9): 3541-3551 FEB 29 1996


Record 132 of 152

Author(s): Ding, YB; KroghJespersen, K

Title: The 1:1 glycine zwitterion-water complex: An ab initio electronic structure study

Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 17 (3): 338-349 FEB 1996


Record 133 of 152

Author(s): deGiambiagi, MMS; Giambiagi, M; Fonseca, AR

Title: About a certain dynamical system in molecular configuration space

Source: JOURNAL OF MATHEMATICAL CHEMISTRY, 18 (2-4): 121-132 1995


Record 134 of 152

Author(s): Barone, V; Adamo, C; Grand, A; Jolibois, F; Brunel, Y; Subra, R

Title: Structure and ESR features of glycine radical

Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 117 (50): 12618-12624 DEC 20 1995


Record 135 of 152

Author(s): LOVAS, FJ; KAWASHIMA, Y; GRABOW, JU; SUENRAM, RD; FRASER, GT; HIROTA, E

Title: MICROWAVE-SPECTRA, HYPERFINE-STRUCTURE, AND ELECTRIC-DIPOLE MOMENTS FOR CONFORMERS-I AND CONFORMER-II OF GLYCINE

Source: ASTROPHYSICAL JOURNAL, 455 (2): L201-L204 Part 2 DEC 20 1995


Record 136 of 152

Author(s): ZHENG, Y; NEVILLE, JJ; BRION, CE

Title: IMAGING THE ELECTRON-DENSITY IN THE HIGHEST OCCUPIED MOLECULAR-ORBITAL OF GLYCINE

Source: SCIENCE, 270 (5237): 786-788 NOV 3 1995


Record 137 of 152

Author(s): TRUONG, TN; STEFANOVICH, EV

Title: ANALYTICAL FIRST AND 2ND ENERGY DERIVATIVES OF THE GENERALIZED CONDUCTORLIKE SCREENING MODEL FOR FREE-ENERGY OF SOLVATION

Source: JOURNAL OF CHEMICAL PHYSICS, 103 (9): 3709-3717 SEP 1 1995


Record 138 of 152

Author(s): JENSEN, JH; GORDON, MS

Title: ON THE NUMBER OF WATER-MOLECULES NECESSARY TO STABILIZE THE GLYCINE ZWITTERION

Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 117 (31): 8159-8170 AUG 9 1995


Record 139 of 152

Author(s): CAO, M; NEWTON, SQ; PRANATA, J; SCHAFER, L

Title: AB-INITIO CONFORMATIONAL-ANALYSIS OF ALANINE

Source: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 332 (3): 251-267 MAR 10 1995


Record 140 of 152

Author(s): CASSADY, CJ; CARR, SR; ZHANG, K; CHUNGPHILLIPS, A

Title: EXPERIMENTAL AND AB-INITIO STUDIES ON PROTONATIONS OF ALANINE AND SMALL PEPTIDES OF ALANINE AND GLYCINE

Source: JOURNAL OF ORGANIC CHEMISTRY, 60 (6): 1704-1712 MAR 24 1995


Record 141 of 152

Author(s): CSASZAR, AG

Title: ON THE STRUCTURES OF FREE GLYCINE AND ALPHA-ALANINE

Source: JOURNAL OF MOLECULAR STRUCTURE, 346: 141-152 FEB 15 1995


Record 142 of 152

Author(s): GRONERT, S; OHAIR, RAJ

Title: AB-INITIO STUDIES OF AMINO-ACID CONFORMATIONS .1. THE CONFORMERS OF ALANINE, SERINE, AND CYSTEINE

Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 117 (7): 2071-2081 FEB 22 1995


Record 143 of 152

Author(s): KAMEDA, Y; EBATA, H; USUKI, T; UEMURA, O; MISAWA, M

Title: HYDRATION STRUCTURE OF GLYCINE MOLECULES IN CONCENTRATED AQUEOUS-SOLUTIONS

Source: BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 67 (12): 3159-3164 DEC 1994


Record 144 of 152

Author(s): BARONE, V; ADAMO, C; LELJ, F

Title: CONFORMATIONAL BEHAVIOR OF GASEOUS GLYCINE BY A DENSITY-FUNCTIONAL APPROACH

Source: JOURNAL OF CHEMICAL PHYSICS, 102 (1): 364-370 JAN 1 1995


Record 145 of 152

Author(s): LELJ, F; ADAMO, C; BARONE, V

Title: ROLE OF HARTREE-FOCK EXCHANGE IN DENSITY-FUNCTIONAL THEORY - SOME ASPECTS OF THE CONFORMATIONAL POTENTIAL-ENERGY SURFACE OF GLYCINE IN THE GAS-PHASE

Source: CHEMICAL PHYSICS LETTERS, 230 (1-2): 189-195 NOV 18 1994


Record 146 of 152

Author(s): QIAN, WL; KRIMM, S

Title: AB-INITIO FORCE-FIELD FOR THE CARBOXYL GROUP OF GLUTATHIONE DERIVED FROM HYDROGEN-BONDED GLYCINE

Source: JOURNAL OF PHYSICAL CHEMISTRY, 98 (40): 9992-10000 OCT 6 1994


Record 147 of 152

Author(s): SOMOGYI, A; WYSOCKI, VH; MAYER, I

Title: THE EFFECT OF PROTONATION SITE ON BOND STRENGTHS IN SIMPLE PEPTIDES - APPLICATION OF AB-INITIO AND MODIFIED NEGLECT OF DIFFERENTIAL-OVERLAP BOND ORDERS AND MODIFIED NEGLECT OF DIFFERENTIAL-OVERLAP ENERGY PARTITIONING

Source: JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 5 (8): 704-717 AUG 1994


Record 148 of 152

Author(s): SULZBACH, HM; SCHLEYER, PV; SCHAEFER, HF

Title: INTERRELATIONSHIP BETWEEN CONFORMATION AND THEORETICAL CHEMICAL-SHIFTS - CASE-STUDY ON GLYCINE AND GLYCINE AMIDE

Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 116 (9): 3967-3972 MAY 4 1994


Record 149 of 152

Author(s): KIKUCHI, O; MATSUOKA, T; SAWAHATA, H; TAKAHASHI, O

Title: AB-INITIO MOLECULAR-ORBITAL CALCULATIONS INCLUDING SOLVENT EFFECTS BY GENERALIZED BORN FORMULA - CONFORMATION OF ZWITTERIONIC FORMS OF GLYCINE, ALANINE AND SERINE IN WATER

Source: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 111: 79-87 MAR 10 1994


Record 150 of 152

Author(s): ZHANG, K; ZIMMERMAN, DM; CHUNGPHILLIPS, A; CASSADY, CJ

Title: EXPERIMENTAL AND AB-INITIO STUDIES OF THE GAS-PHASE BASICITIES OF POLYGLYCINES

Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 115 (23): 10812-10822 NOV 17 1993


Record 151 of 152

Author(s): MCCORMACK, AL; SOMOGYI, A; DONGRE, AR; WYSOCKI, VH

Title: FRAGMENTATION OF PROTONATED PEPTIDES - SURFACE-INDUCED DISSOCIATION IN CONJUNCTION WITH A QUANTUM-MECHANICAL APPROACH

Source: ANALYTICAL CHEMISTRY, 65 (20): 2859-2872 OCT 15 1993


Record 152 of 152

Author(s): WU, ZC; FENSELAU, C

Title: STRUCTURAL DETERMINANTS OF GAS-PHASE BASICITIES OF PEPTIDES

Source: TETRAHEDRON, 49 (41): 9197-9206 OCT 8 1993