Macromolecular chemistry: An introduction

Selvaraj, Chandrabose; Dinesh, Dhurvas Chandrasekaran; Rajaram, Kaushik; Sundaresan, Srivignesh

doi:10.1016/b978-0-323-90995-2.00007-2

Cited by 2 publications

(1 citation statement)

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“…Hydrogen bonding concept is used in the determining properties and functioning of both natural and artificial, advanced materials and also living organisms [8, 9], in the last case, these interactions are essential for maintaining the spatial arrangements of macromolecules, such as proteins and nucleic acids [10–13]. Additionally, the hydrogen bonds are a key element of molecular recognition and are involved in physicochemical phenomena such as ribonucleic acid (RNA) and deoxyribonucleic acid (DNA) base pairing [14, 15], enzymatic catalysis [15–17], host‐guest complex formation [18, 19], and solid‐state stabilization [20, 21]. In addition to increase the interaction between or within molecules, formation hydrogen bonds can influence the reactivity of different active sites or can even change the reaction mechanism of chemical or biochemical processes.…”

Section: Introductionmentioning

confidence: 99%

Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods

Soriano‐Agueda

2024

Int J of Quantum Chemistry

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Hydrogen bonds are of vital importance in the formation and functioning of organic molecules; their characterization with theoretical tools is a task of interest to the scientific community. Commonly, the electron density at the bond critical point is used to characterize bonds. Generally this task is carried out with ab‐initio methods. In this study, the PM7 semi‐empirical approach is used to evaluate the quality of the electron density at the hydrogen bond critical points (HBCPs). The research takes into account dimers, nucleobases and alpha‐helices bonded by hydrogen bonds: , , , , , and . The results are compared with second‐order Møller–Plesset and density functional theory. The findings demonstrate that PM7 is a reliable alternative for explaining the electron density trends at the HBCPs.

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