Record 1 of 75

Author(s): Galano, A; Alvarez-Idaboy, JR

Title: Ab initio study of beta-alanine conformers in the gas phase

Source: ARKIVOC: 7-18 Part 6 2005


Record 2 of 75

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

Title: The regulatory roles of metal ions (M+/2+ = Li+, Na+, K+, Be2+, Mg2+, and Ca2+) and water molecules in stabilizing the zwitterionic form of glycine derivatives

Source: NEW JOURNAL OF CHEMISTRY, 29 (12): 1540-1548 2005


Record 3 of 75

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


Record 4 of 75

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 75

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 75

Author(s): Tulip, PR; Clark, SJ

Title: Structural and electronic properties of L-amino acids

Source: PHYSICAL REVIEW B, 71 (19): Art. No. 195117 MAY 2005


Record 7 of 75

Author(s): Ramaekers, R; Pajak, J; Rospenk, M; Maes, G

Title: Matrix-isolation FT-IR spectroscopic study and theoretical DFT(B3LYP)/6-31++G** calculations of the vibrational and conformational properties of tyrosine

Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 61 (7): 1347-1356 MAY 2005


Record 8 of 75

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 9 of 75

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 10 of 75

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 11 of 75

Author(s): Tulip, PR; Clark, SJ

Title: Dielectric and vibrational properties of amino acids

Source: JOURNAL OF CHEMICAL PHYSICS, 121 (11): 5201-5210 SEP 15 2004


Record 12 of 75

Author(s): Ramirez, FJ; Tunon, I; Silla, E

Title: Amino acid chemistry in solution: structural properties and vibrational dynamics of serine using density functional theory and a continuum solvent model

Source: CHEMICAL PHYSICS, 303 (1-2): 85-96 AUG 2 2004


Record 13 of 75

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 14 of 75

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 15 of 75

Author(s): Pecul, M; Ruud, K; Rizzo, A; Helgaker, T

Title: Conformational effects on the optical rotation of alanine and proline

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 108 (19): 4269-4276 MAY 13 2004


Record 16 of 75

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 17 of 75

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

Title: Neutral and zwitterionic glycine.H2O complexes: A theoretical and matrix-isolation Fourier transform infrared study

Source: JOURNAL OF CHEMICAL PHYSICS, 120 (9): 4182-4193 MAR 1 2004


Record 18 of 75

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

Title: Reservation energy bonds and structural stability of series of multihydrated (n(H2O)=1-10) glycine-H+M+ (M = Li, Na, or K) complexes

Source: JOURNAL OF PHYSICAL CHEMISTRY B, 108 (4): 1241-1254 JAN 29 2004


Record 19 of 75

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 20 of 75

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 21 of 75

Author(s): Dega-Szafran, Z; Dulewicz, E; Petryna, M

Title: FTIR, H-1 and C-13 NMR spectra of 1 : 1 complexes of 1-piperidineacetic acid and N-methylpiperidine betaine with mineral acids

Source: JOURNAL OF MOLECULAR STRUCTURE, 651: 635-644 JUN 1 2003


Record 22 of 75

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 23 of 75

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

Title: Conformers of gaseous proline

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


Record 24 of 75

Author(s): Wu, Y; Xu, KL; Xue, Y; Xie, DQ; Yan, GS

Title: Theoretical study on the mechanism of N, N-dimethylglycine ethyl ester pyrolysis

Source: ACTA CHIMICA SINICA, 60 (12): 2092-2096 DEC 2002


Record 25 of 75

Author(s): Dega-Szafran, Z; Petryna, M; Tykarska, E; Szafran, M

Title: Molecular structure of 1-piperidinium acid a perchlorate studied by X-ray diffraction and FTIR spectroscopy

Source: JOURNAL OF MOLECULAR STRUCTURE, 643 (1-3): 69-75 DEC 19 2002


Record 26 of 75

Author(s): Gerber, RB; Brauer, B; Gregurick, SK; Chaban, GM

Title: Calculation of anharmonic vibrational spectroscopy of small biological molecules

Source: PHYSCHEMCOMM, 5: 142-150 OCT 15 2002


Record 27 of 75

Author(s): Dega-Szafran, Z; Kosturkiewicz, Z; Nowak, E; Petryna, M; Szafran, M

Title: Conformational analysis of 1-piperidineacetic acid by X-ray, FTIR and ab initio calculations

Source: JOURNAL OF MOLECULAR STRUCTURE, 613 (1-3): 37-45 AUG 1 2002


Record 28 of 75

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 29 of 75

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 30 of 75

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 31 of 75

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 32 of 75

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 33 of 75

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 34 of 75

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 35 of 75

Author(s): Aleman, C

Title: A conformational study of the alpha-L-aspartate-containing dipeptide

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 104 (32): 7612-7616 AUG 17 2000


Record 36 of 75

Author(s): Tortonda, FR; Silla, E; Tunon, I; Rinaldi, D; Ruiz-Lopez, MF

Title: Intramolecular proton transfer of serine in aqueous solution. Mechanism and energetics

Source: THEORETICAL CHEMISTRY ACCOUNTS, 104 (2): 89-95 JUN 2000


Record 37 of 75

Author(s): Tunon, I; Silla, E; Ruiz-Lopez, MF

Title: On the tautomerization process of glycine in aqueous solution

Source: CHEMICAL PHYSICS LETTERS, 321 (5-6): 433-437 MAY 5 2000


Record 38 of 75

Author(s): Cao, XL; Fischer, G

Title: Infrared spectra of monomeric L-alanine and L-alanine-N-d(3) zwitterions isolated in a KBr matrix

Source: CHEMICAL PHYSICS, 255 (2-3): 195-204 MAY 1 2000


Record 39 of 75

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 40 of 75

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 41 of 75

Author(s): Raabe, G

Title: Estimation of lattice energies of organic molecular crystals by combination of experimentally determined and quantum-chemically calculated quantities: A new value for the lattice energy of alpha-glycine

Source: ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 54 (10-11): 611-616 OCT-NOV 1999


Record 42 of 75

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 43 of 75

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 44 of 75

Author(s): Iijima, K; Nakano, M

Title: Reinvestigation of molecular structure and conformation of gaseous L-alanine by joint analysis using electron diffraction data and rotational constants

Source: JOURNAL OF MOLECULAR STRUCTURE, 486: 255-260 Sp. Iss. SI AUG 10 1999


Record 45 of 75

Author(s): Huisken, F; Werhahn, O; Ivanov, AY; Krasnokutski, SA

Title: The O-H stretching vibrations of glycine trapped in rare gas matrices and helium clusters

Source: JOURNAL OF CHEMICAL PHYSICS, 111 (7): 2978-2984 AUG 15 1999


Record 46 of 75

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 47 of 75

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 48 of 75

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 49 of 75

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 50 of 75

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 51 of 75

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 52 of 75

Author(s): Artis, DR; Lipton, MA

Title: Conformations of thioamide-containing dipeptides: A computational study

Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 120 (47): 12200-12206 DEC 2 1998


Record 53 of 75

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 54 of 75

Author(s): Tunon, I; Silla, E; Millot, C; Martins-Costa, MTC; Ruiz-Lopez, MF

Title: Intramolecular proton transfer of glycine in aqueous solution using quantum mechanics-molecular mechanics simulations

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 102 (45): 8673-8678 NOV 5 1998


Record 55 of 75

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 56 of 75

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 57 of 75

Author(s): Tortonda, FR; Pascual-Ahuir, JL; Silla, E; Tunon, I; Ramirez, FJ

Title: Aminoacid zwitterions in solution: Geometric, energetic, and vibrational analysis using density functional theory continuum model calculations

Source: JOURNAL OF CHEMICAL PHYSICS, 109 (2): 592-602 JUL 8 1998


Record 58 of 75

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 59 of 75

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 60 of 75

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 61 of 75

Author(s): Iijima, K; Unno, T

Title: Molecular structure and conformation of gaseous 3-amino-1-propanol from electron diffraction data and rotational constants

Source: JOURNAL OF MOLECULAR STRUCTURE, 445 (1-3): 179-185 APR 6 1998


Record 62 of 75

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 63 of 75

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 64 of 75

Author(s): Ramek, M; Kelterer, AM; Nikolic, S

Title: Ab initio and molecular mechanics conformational analysis of neutral L-proline

Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 65 (6): 1033-1045 DEC 20 1997


Record 65 of 75

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 66 of 75

Author(s): Nagy, PI; TakacsNovak, K

Title: Theoretical and experimental studies of the zwitterion reversible arrow neutral form equilibrium of ampholytes in pure solvents and mixtures

Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 119 (21): 4999-5006 MAY 28 1997


Record 67 of 75

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 68 of 75

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 69 of 75

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 70 of 75

Author(s): Tortonda, FR; PascualAhuir, JL; Silla, E; Tunon, I

Title: Why is glycine a zwitterion in aqueous solution? A theoretical study of solvent stabilising factors

Source: CHEMICAL PHYSICS LETTERS, 260 (1-2): 21-26 SEP 20 1996


Record 71 of 75

Author(s): Godfrey, PD; Brown, RD; Rodgers, FM

Title: The missing conformers of glycine and alanine: Relaxation in seeded supersonic jets

Source: JOURNAL OF MOLECULAR STRUCTURE, 376: 65-81 FEB 20 1996


Record 72 of 75

Author(s): Csaszar, AG

Title: Conformers of gaseous alpha-alanine

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


Record 73 of 75

Author(s): Ramek, M; Momany, FA; Miller, DM; Schafer, L

Title: On the importance of full geometry optimization in correlation-level ab initio molecular conformational analyses

Source: JOURNAL OF MOLECULAR STRUCTURE, 375 (1-2): 189-191 JAN 22 1996


Record 74 of 75

Author(s): FLOCK, M

Title: INTRAMOLECULAR HYDROGEN-BONDING OF DELTA-HYDROXYPENTANOIC ACID

Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY: 585-592 Suppl. 29 1995


Record 75 of 75

Author(s): HEADLEY, AD; STARNES, SD

Title: EFFECTS OF BRANCHING ON THE TAUTOMERIC EQUILIBRIUM OF AMINO-ACIDS

Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 117 (36): 9309-9313 SEP 13 1995