Calculating the interaction energy between one-dimensional hydrogen bond motifs using semi-empirical methods
نویسندگان
چکیده
منابع مشابه
ONE-DIMENSIONAL TREATMENT OF HYDROGEN BOND PART 2
The potential function of Lippincott and Schroeder for linear hydrogen bond has been re-examined and extended to nonlinear hydrogen bond. The parameters originally introduced to the potential function by Lippincott and Schroeder have been determined from the structural parameters such as 0.. .Odistance 0-H bond distance, H.. .O distance and HOO angle. Thevalidity of harmonic oscillator appr...
متن کاملONE-DIMENSIONAL TREATMENT OF HYDROGEN BOND PART1 THE CASE OF THE LINEAR HYDROGENBOND
The one-dimensional model of Lippincott and Schroeder for hydrogen bond has Been re-examined and it has been shown that O-H bond distance depends on repulsive van der Waals and attractive electrostatic potentials.it has been shown that constant b in the van der Waals repulsion potential is not transferable to all hydrogen bonds. The possibility of obtaining the semi-empircal parameters i...
متن کاملone-dimensional treatment of hydrogen bond part 2
the potential function of lippincott and schroeder for linear hydrogen bond has been re-examined and extended to nonlinear hydrogen bond. the parameters originally introduced to the potential function by lippincott and schroeder have been determined from the structural parameters such as 0.. .odistance 0-h bond distance, h.. .o distance and hoo angle. thevalidity of harmonic oscillator approxim...
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UNLABELLED Protein structures can be viewed as networks of contacts (edges) between amino-acid residues (nodes). Here we dissect proteins into sub-graphs consisting of six nodes and their corresponding edges, with an edge being either a backbone hydrogen bond (H-bond) or a covalent interaction. Six thousand three hundred and twenty-two such sub-graphs were found in a large non-redundant dataset...
متن کاملHydrogen-atom abstractions: a semi-empirical approach to reaction energetics, bond lengths and bond-orders
ion at any point of the reaction coordinate. However, in this approximation, some systems present spurious negative activation energies. Johnston and Parr 3 addressed this problem by introducing an anti-Morse function to describe the triplet repulsion between the end atoms of the three-atom fragment involved in the reactive bonds. A recent evaluation of the BEBO method, involving 97 gas-phase r...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2011
ISSN: 0108-7673
DOI: 10.1107/s0108767311088283