Literature DB >> 15600318

Direct assessment of interresidue forces in Watson-Crick base pairs using theoretical compliance constants.

Jörg Grunenberg1.   

Abstract

This communication presents quantum mechanical calculations of interresidue potential constants for the Watson-Crick base pairs adenine-thymine (AT) and guanine-cytosine (GC), permitting a unique quantification of hydrogen bond strengths. Due to the calculated compliance constants, large differences between individual H bonds were found, while a repulsive character of the C-H...O bond in AT can be excluded.

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Year:  2004        PMID： 15600318     DOI： 10.1021/ja046282a

Source DB:  PubMed          Journal:  J Am Chem Soc        ISSN： 0002-7863            Impact factor:   15.419


  9 in total

1.  The effect of CH3, F and NO2 substituents on the individual hydrogen bond energies in the adenine-thymine and guanine-cytosine base pairs.

Authors:  A Ebrahimi; S M Habibi Khorassani; H Delarami; H Esmaeeli
Journal:  J Comput Aided Mol Des       Date:  2010-03-30       Impact factor: 3.686

2.  Intrinsic dynamic and static nature of each HB in the multi-HBs between nucleobase pairs and its behavior, elucidated with QTAIM dual functional analysis and QC calculations.

Authors:  Waro Nakanishi; Satoko Hayashi; Taro Nishide
Journal:  RSC Adv       Date:  2020-07-01       Impact factor: 3.361

3.  Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM-DFA Parameters in Stability.

Authors:  Taro Nishide; Satoko Hayashi; Waro Nakanishi
Journal:  ChemistryOpen       Date:  2018-06-06       Impact factor: 2.911

4.  Estimating Strengths of Individual Hydrogen Bonds in RNA Base Pairs: Toward a Consensus between Different Computational Approaches.

Authors:  Antarip Halder; Dhruv Data; Preethi P Seelam; Dhananjay Bhattacharyya; Abhijit Mitra
Journal:  ACS Omega       Date:  2019-04-23

5.  Mutual Relations between Substituent Effect, Hydrogen Bonding, and Aromaticity in Adenine-Uracil and Adenine-Adenine Base Pairs.

Authors:  Paweł A Wieczorkiewicz; Halina Szatylowicz; Tadeusz M Krygowski
Journal:  Molecules       Date:  2020-08-13       Impact factor: 4.411

6.  Linear Multiselenium Interactions in Dicationic Oligomers of 1,5-(Diselena)canes: Behavior of Semc σ(mc c-ne e) (6≤mc ≤16) Elucidated with QTAIM Dual Functional Analysis.

Authors:  Satoko Hayashi; Taro Nishide; Kengo Nagata; Waro Nakanishi
Journal:  ChemistryOpen       Date:  2021-05-02       Impact factor: 2.630

7.  Intrinsic Dynamic and Static Nature of π···π Interactions in Fused Benzene-Type Helicenes and Dimers, Elucidated with QTAIM Dual Functional Analysis.

Authors:  Taro Nishide; Satoko Hayashi
Journal:  Nanomaterials (Basel)       Date:  2022-01-19       Impact factor: 5.076

8.  Exploring Strong Interactions in Proteins with Quantum Chemistry and Examples of Their Applications in Drug Design.

Authors:  Neng-Zhong Xie; Qi-Shi Du; Jian-Xiu Li; Ri-Bo Huang
Journal:  PLoS One       Date:  2015-09-04       Impact factor: 3.240

9.  III-defined concepts in chemistry: rigid force constants vs. compliance constants as bond strength descriptors for the triple bond in diboryne.

Authors:  Jörg Grunenberg
Journal:  Chem Sci       Date:  2015-05-04       Impact factor: 9.825
  9 in total

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