THE EFFECTS OF BASIS SET AND BLOCKING GROUPS ON THE CONFORMATIONAL ENERGIES OF GLYCYL AND ALANYL DIPEPTIDES. A HARTREE-FOCK AND MP2 STUDY

Keywords

Basis set, Conformational isomerism, Ab initio, Basis (linear algebra), Chemistry

References

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• Direct analytic SCF second derivatives and electric field propertiesMichael J. Frisch, Martin Head‐Gordon, John A. Pople — 1990
• Simulations of peptide conformational dynamics and thermodynamicsCharles L. Brooks, David A. Case — 1993
• A direct MP2 gradient methodMichael J. Frisch, Martin Head‐Gordon, John A. Pople — 1990
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• Importance of correlation-gradient geometry optimization for molecular conformational analysesRegina F. Frey, James M. Coffin, Susan Q. Newton — 1992
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Cited by

• Force-field parametrization of retro-inverso modified residues: Development of torsional and electrostatic parametersDavid Curcó, F. Rodríguez-Ropero, Carlos Alemán — 2006
• Analysis of the conformational profile of trishomocubane amino acid dipeptideKrishna Bisetty, Penny P. Govender, Hendrik G. Kruger — 2006
• Peptide conformational heterogeneity revealed from nonlinear vibrational spectroscopy and molecular dynamics simulationsSander Woutersen, Rolf Pfister, Peter Hamm — 2002
• An ab initio study of the peptide bond formation between alanine and glycine: electron correlation effects on the structure and binding energyPuspitapallab Chaudhuri, Sylvio Canuto — 2002
• A theoretical study of pentacyclo‐undecane cage peptides of the type [Ac‐X‐Y‐NHMe]Krishna Bisetty, Francesc J. Corcho, Josep Cantó — 2006
• The stability of Cα peptide radicals: why glycyl radical enzymes?Johnny Hioe, Gökçen Savaşçı, Harald Brand — 2011
• Helicogenic conformers of N-acetyl α-L-amino acid methylamides: Quantum-chemical analysisM. S. Kondratiev, А. В. Кабанов, В. М. Комаров — 2007
• High-Level ab Initio Calculations To Improve Protein Backbone Dihedral Parameters.Hideaki Fujitani, Azuma Matsuura, Sino Sakai — 2009
• The energetically favorable cis peptide bond for the azaglycine-containing peptide: For-AzGly-NH2 modelHo‐Jin Lee, Jong‐Won Song, Young‐Sang Choi — 2001
• Ab initio conformational analysis of N-formyl l-alanine amide including electron correlation☆Ching-Hsing Yu, Mya A. Norman, Lothar Schäfer — 2001
• Bond dissociation of the dipeptide dialanine and its derivative alanine anhydride induced by low energy electrons.Elahe Alizadeh, David Gschliesser, Peter Bartl — 2011
• Conformational analysis of small peptides of the type Ac–X–NHMe, where X=Gly, Ala, Aib and CageKrishna Bisetty, Jesús Gómez Catalán, Hendrik G. Kruger — 2005
• Ensemble fits of restrained peptides' conformational equilibria to NMR data. Dependence on force fields: AMBER/8 ff03 versus ECEPP/3.Jerzy Ciarkowski, Sylwia Łuczak, Dawid Jagieła — 2012
• DFT-ONIOM study of the dopamine–β-CD complex: NBO and AIM analysisRayenne Djémil, Ouassila Attoui-Yahia, Djameleddine Khatmi — 2015
• Simulated annealing study of the pentacyclo-undecane cage amino acid tripeptides of the type [Ac-X-Y-Z-NHMe]Krishna Bisetty, Francesc J. Corcho, Josep Cantó — 2006
• Computational study of conformational preferences of thioamide‐containing azaglycine peptidesHo‐Jin Lee, Jong Hyun Kim, Hee Jung Jung — 2004
• How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?Junmei Wang, Piotr Cieplak, Peter A. Kollman — 2000
• Study of peptide conformation in terms of the ABEEM/MM methodZhong‐Zhi Yang, Qıang Zhang — 2006
• Integrating the intrinsic conformational preferences of non-coded α-amino acids modified at the peptide bond into the NCAD databaseGuillem Revilla‐López, F. Rodríguez-Ropero, David Curcó — 2011
• Conformational Preferences in Small Peptide Models: The Relevance of cis/trans-Conformations.Harish Jangra, Michael H. Haindl, Florian Achrainer — 2016

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