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A new general form of molecular force fields. Application to intra- and interresidue interactions in peptides

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    A new general form of molecular force fields. Application to intra- and interresidue interactions in peptides
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    Journal of the American Chemical Society

    Cite this: J. Am. Chem. Soc. 1992, 114, 23, 9085–9093
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    https://doi.org/10.1021/ja00049a047
    Published November 1, 1992
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    This article is cited by 35 publications.

    1. Shilpi Mandal, Richard H. Duncan Lyngdoh, Hassan Askari, and Gunajyoti Das . Metalation of Glycylglycine: An Experimental Study Performed in Tandem with Theoretical Calculations. Journal of Chemical & Engineering Data 2015, 60 (3) , 659-673. https://doi.org/10.1021/je500799g
    2. Byung Jin Byun, Il Keun Song, Yong Je Chung, Keun Ho Ryu, and Young Kee Kang. Conformational Preferences of X-Pro Sequences: Ala-Pro and Aib-Pro Motifs. The Journal of Physical Chemistry B 2010, 114 (44) , 14077-14086. https://doi.org/10.1021/jp107200f
    3. Sylwia Kacprzak,, Roman Reviakine, and, Martin Kaupp. Understanding the Electon Paramagnetic Resonance Parameters of Protein-Bound Glycyl Radicals. The Journal of Physical Chemistry B 2007, 111 (4) , 820-831. https://doi.org/10.1021/jp0674571
    4. Michael Ramek, , Ching-Hsing Yu,, Joshua Sakon, and, Lothar Schäfer. Ab Initio Study of the Conformational Dependence of the Nonplanarity of the Peptide Group. The Journal of Physical Chemistry A 2000, 104 (42) , 9636-9645. https://doi.org/10.1021/jp002498x
    5. Nadia Rega,, Maurizio Cossi, and, Vincenzo Barone. Structure and Magnetic Properties of Glycine Radical in Aqueous Solution at Different pH Values. Journal of the American Chemical Society 1998, 120 (23) , 5723-5732. https://doi.org/10.1021/ja974232i
    6. Carlos Alemán and, Jordi Puiggalí. Conformational Preferences of the Asparagine Residue. Gas-Phase, Aqueous Solution, and Chloroform Solution Calculations on the Model Dipeptide. The Journal of Physical Chemistry B 1997, 101 (17) , 3441-3446. https://doi.org/10.1021/jp963425+
    7. R.B. Lincoln. sulfo‐Diels‐Alder reaction. 2020https://doi.org/10.1002/9783527809080.cataz15911
    8. S. Mandal, G. Das. Gas phase conformational behavior of selenomethionine: A computational elucidation. Journal of Structural Chemistry 2015, 56 (7) , 1235-1245. https://doi.org/10.1134/S0022476615070021
    9. Gunajyoti Das, Shilpi Mandal. Influence of C-terminal residues on the structural and molecular properties of dipeptides: a theoretical study in a vacuum and implicit and explicit aqueous environments. Monatshefte für Chemie - Chemical Monthly 2014, 145 (2) , 357-368. https://doi.org/10.1007/s00706-013-1093-5
    10. Iskandar Saada, Jason K. Pearson. A theoretical study of the structure and electron density of the peptide bond. Computational and Theoretical Chemistry 2011, 969 (1-3) , 76-82. https://doi.org/10.1016/j.comptc.2011.05.023
    11. S De Lillo, G Lupo, M Sommacal. Helical configurations of elastic rods in the presence of a long-range interaction potential. Journal of Physics A: Mathematical and Theoretical 2010, 43 (8) , 085214. https://doi.org/10.1088/1751-8113/43/8/085214
    12. Ilaria Ciofini, Carlo Adamo, Vincenzo Barone. Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach: Glycyl radical as a case study. The Journal of Chemical Physics 2004, 121 (14) , 6710-6718. https://doi.org/10.1063/1.1791031
    13. Franca Fraternali, Claudio Anselmi, Piero Andrea Temussi. Neurologically active plant compounds and peptide hormones: a chirality connection. FEBS Letters 1999, 448 (2-3) , 217-220. https://doi.org/10.1016/S0014-5793(99)00244-6
    14. Vincenzo Barone, Maurizio Cossi, Jacopo Tomasi. Geometry optimization of molecular structures in solution by the polarizable continuum model. Journal of Computational Chemistry 1998, 19 (4) , 404-417. https://doi.org/10.1002/(SICI)1096-987X(199803)19:4<404::AID-JCC3>3.0.CO;2-W
    15. Vincenzo Barone, Gabriella Capecchi, Yvon Brunel, Marie-Louise Dheu Andri�s, Robert Subra. Development and validation of force-field parameters for molecular simulations of peptides and proteins containing open-shell residues. Journal of Computational Chemistry 1997, 18 (14) , 1720-1728. https://doi.org/10.1002/(SICI)1096-987X(19971115)18:14<1720::AID-JCC2>3.0.CO;2-M
    16. Nadia Rega, Maurizio Cossi, Vincenzo Barone. Development and validation of reliable quantum mechanical approaches for the study of free radicals in solution. The Journal of Chemical Physics 1996, 105 (24) , 11060-11067. https://doi.org/10.1063/1.472906
    17. Carlo Adamo, Valerie Dillet, Vincenzo Barone. Solvent effects on the conformational behavior of model peptides. A comparison between different continuum models. Chemical Physics Letters 1996, 263 (1-2) , 113-118. https://doi.org/10.1016/S0009-2614(96)01179-7
    18. P. Tarakeshwar, S. Manogaran. Vibrational frequencies of proline and hydroxyproline An ab initio study. Journal of Molecular Structure: THEOCHEM 1996, 365 (2-3) , 167-181. https://doi.org/10.1016/0166-1280(96)04475-2
    19. P. Tarakeshwar, S. Manogaran. Conformations and vibrations of dicarboxylic acids. An ab initio study. Journal of Molecular Structure: THEOCHEM 1996, 362 (1) , 77-99. https://doi.org/10.1016/0166-1280(95)04375-6
    20. Lothar Schäfer, Ibrahim S. Bin Drees, Regina F. Frey, Christian Van Alsenoy, John D. Ewbank. Molecular orbital constrained gas electron diffraction study of N-acetyl N′-methyl alanine amide. Journal of Molecular Structure: THEOCHEM 1995, 338 (1-3) , 71-82. https://doi.org/10.1016/0166-1280(94)04049-X
    21. Vincenzo Barone, Carlo Adamo. A theoretical study of proton transfer in [2,2′-bipyridyl]-3,3′-diol. Chemical Physics Letters 1995, 241 (1-2) , 1-6. https://doi.org/10.1016/0009-2614(95)00599-Y
    22. Lothar Scháfer, Ming Cao, Mary Jane Meadows. Predictions of protein backbone bond distances and angles from first principles. Biopolymers 1995, 35 (6) , 603-606. https://doi.org/10.1002/bip.360350606
    23. Eberhard von Kitzing, Eberhard Schmitt. Configurational space of biological macromolecules as seen by semi-empirical force fields: inherent problems for molecular design and strategies to solve them by means of hierarchical force fields. Journal of Molecular Structure: THEOCHEM 1995, 336 (2-3) , 245-259. https://doi.org/10.1016/0166-1280(94)04080-C
    24. Lothar Schäfer, Ming Cao. Predictions of protein backbone bond distances and angles from first principles. Journal of Molecular Structure: THEOCHEM 1995, 333 (3) , 201-208. https://doi.org/10.1016/0166-1280(94)04013-I
    25. KALYANARAMAN RAMNARAYAN, MING FAI CHAN, VITUKUDI N. BALAJI, SALVATORE PROFETA, SHASHIDHAR N. RAO. Conformational studies on model dipeptides of Gly, L ‐Ala and their C α ‐substituted analogs. International Journal of Peptide and Protein Research 1995, 45 (4) , 366-376. https://doi.org/10.1111/j.1399-3011.1995.tb01050.x
    26. Tibor Cserháti, Maria Szögyi. Role of hydrophobic and hydrophilic forces in peptide-protein interaction: New advances. Peptides 1995, 16 (1) , 165-173. https://doi.org/10.1016/0196-9781(94)00134-R
    27. Vincenzo Barone, Carlo Adamo, Francesco Lelj. Conformational behavior of gaseous glycine by a density functional approach. The Journal of Chemical Physics 1995, 102 (1) , 364-370. https://doi.org/10.1063/1.469411
    28. Vincenzo Barone, Carlo Adamo. A theoretical investigation of potential energy surfaces governing the photochemical tautomerization of 2-pyridone. Chemical Physics Letters 1994, 226 (3-4) , 399-404. https://doi.org/10.1016/0009-2614(94)00744-6
    29. Carlos Alemán, Modesto Orozco. PAPQMD/AM1 Parametrization of the bonded term of aromatic biomolecules. Biopolymers 1994, 34 (7) , 941-955. https://doi.org/10.1002/bip.360340712
    30. H. Sun. Force field for computation of conformational energies, structures, and vibrational frequencies of aromatic polyesters. Journal of Computational Chemistry 1994, 15 (7) , 752-768. https://doi.org/10.1002/jcc.540150708
    31. Peter P. Mager. Interactive multivariate modeling of ArgGlyAsp (RGD) derivatives. Medicinal Research Reviews 1994, 14 (1) , 75-126. https://doi.org/10.1002/med.2610140104
    32. C. Adamo, V. Barone. Intrinsic and Environmental Effects on Protomeric Equilibria in the Ground and Excited Electronic States of Biological Systems. 1994, 1-18. https://doi.org/10.1007/978-94-011-0822-5_1
    33. PP Mager. A2 agonists: structure-activity relationships of 2-(cycloalkylalkynyl)adenosine derivatives. European Journal of Medicinal Chemistry 1994, 29 (5) , 369-380. https://doi.org/10.1016/0223-5234(94)90062-0
    34. Carlos Alemán, Jordi Casanovas. Ab initio SCF and force-field calculations on low-energy conformers of 2-acetylamino-2,N-dimethylpropanamide. J. Chem. Soc., Perkin Trans. 2 1994, 79 (3) , 563-568. https://doi.org/10.1039/P29940000563
    35. W.A. Sokalski, D.A. Keller, R.L. Ornstein, R. Rein. Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides. Journal of Computational Chemistry 1993, 14 (8) , 970-976. https://doi.org/10.1002/jcc.540140812
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    Cite this: J. Am. Chem. Soc. 1992, 114, 23, 9085–9093
    Click to copy citationCitation copied!
    https://doi.org/10.1021/ja00049a047
    Published November 1, 1992
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