Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (728 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
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Paper type: Journal Article,
Impact factor: 3.168, 5-year impact factor: 4.72
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-3142735758&partnerID=40&md5=456fedd2f2fa7196d8971380cc5f175c
Keywords: Density Functionals, Dipeptide Analog, Helical Conformers, Noncovalent Interactions, Atoms, Computational Methods, Conformations, Electrons, Electrostatics, Hydrogen Bonds, Mathematical Models, Molecular Dynamics, Molecular Structure, Probability Density Function, Alanine Dipeptide, Hartree-Fock Computations, Intraresidue Nonbonding Interactions, Repulsive Interactions, Polypeptides, Algorithm, Article, Chemical Structure, Chemistry, Protein Conformation, Thermodynamics,
Affiliations:
*** IBB - CNR ***
Dipartamento di Chimica, Università Federico II, Compleso Univ. Monte S. Angelo, Via Cintia, Napoli 1-80126, Italy
Ist di Biostrutture e Bioimmagini, CNR, 6 Via Mezzocannone, Napoli 1-80134, Italy
References:
Not available.
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 3.168, 5-year impact factor: 4.72
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-3142735758&partnerID=40&md5=456fedd2f2fa7196d8971380cc5f175c
Keywords: Density Functionals, Dipeptide Analog, Helical Conformers, Noncovalent Interactions, Atoms, Computational Methods, Conformations, Electrons, Electrostatics, Hydrogen Bonds, Mathematical Models, Molecular Dynamics, Molecular Structure, Probability Density Function, Alanine Dipeptide, Hartree-Fock Computations, Intraresidue Nonbonding Interactions, Repulsive Interactions, Polypeptides, Algorithm, Article, Chemical Structure, Chemistry, Protein Conformation, Thermodynamics,
Affiliations:
*** IBB - CNR ***
Dipartamento di Chimica, Università Federico II, Compleso Univ. Monte S. Angelo, Via Cintia, Napoli 1-80126, Italy
Ist di Biostrutture e Bioimmagini, CNR, 6 Via Mezzocannone, Napoli 1-80134, Italy
References:
Not available.
Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions
The role of intraresidue interactions in determining the conformational behavior of polypeptides is analyzed by means of density functional and post-Hartree-Fock computations on the alanine dipeptide analog and other model compounds. Our computations show that the accuracy of current density functionals is sufficient for H-bond, electrostatic, inductive, and short-range repulsive interactions, whereas medium-range attractions between electron-rich atoms and/or bonds are underestimated. This leads, in turn, to an underestimation of the stability of helical structures w.r.t. extended or folded conformers involving H-bonds. Those results could pave the route for devising local ad hoc corrections able to significantly improve structural and dynamic predictions for polypeptides issuing from DFT computations. © 2004 Wiley Periodicals, Inc.
The role of intraresidue interactions in determining the conformational behavior of polypeptides is analyzed by means of density functional and post-Hartree-Fock computations on the alanine dipeptide analog and other model compounds. Our computations show that the accuracy of current density functionals is sufficient for H-bond, electrostatic, inductive, and short-range repulsive interactions, whereas medium-range attractions between electron-rich atoms and/or bonds are underestimated. This leads, in turn, to an underestimation of the stability of helical structures w.r.t. extended or folded conformers involving H-bonds. Those results could pave the route for devising local ad hoc corrections able to significantly improve structural and dynamic predictions for polypeptides issuing from DFT computations. © 2004 Wiley Periodicals, Inc.
Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions
Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions
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10 Records (9 excluding Abstracts).
Total impact factor: 45.656 (42.507 excluding Abstracts).
Total 5 year impact factor: 59.061 (55.94 excluding Abstracts).
Total impact factor: 45.656 (42.507 excluding Abstracts).
Total 5 year impact factor: 59.061 (55.94 excluding Abstracts).
728 views. Last view on Wednesday 30 April 2025, 11:03:01
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