Important role of hydrogen bonds in the structurally polarized transition state for folding of the src SH3 domain

10.1038/1412 ◽  
1998 ◽  
Vol 5 (8) ◽  
pp. 714-720 ◽  
Author(s):  
Viara P. Grantcharova ◽  
David S. Riddle ◽  
Jed V. Santiago ◽  
David Baker
Keyword(s):  
Hydrogen Bonds ◽  
Transition State ◽  
Sh3 Domain

scholarly journals The Role of Backbone Hydrogen Bonds in the Transition State for Protein Folding of a PDZ Domain

PLoS ONE ◽  
2014 ◽  
Vol 9 (4) ◽  
pp. e95619 ◽  
Author(s):  
Søren W. Pedersen ◽  
Greta Hultqvist ◽  
Kristian Strømgaard ◽  
Per Jemth
Keyword(s):  
Protein Folding ◽  
Hydrogen Bonds ◽  
Transition State ◽  
Pdz Domain

Insight into structure, stability and hydrogen bond in complexes of guanine and thymine at the molecular level using computational chemical method

2021 ◽  
Vol 11 (1) ◽  
pp. 127-134
Author(s):  
Nhung Ngo Thi Hong ◽  
Huong Dau Thi Thu ◽  
Trung Nguyen Tien
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Energy Surface ◽  
Covalent Bond ◽  
Electrostatic Energy ◽  
Substantial Contribution ◽  
Structure Stability ◽  
Dispersion Terms ◽  
Insight Into

Nine stable structures of complexes formed by interaction of guanine with thymine were located on potential energy surface at B3LYP/6-311++G(2d,2p). The complexes are quite stable with interaction energy from -5,8 to -17,7 kcal.mol-1. Strength of complexes are contributed by hydrogen bonds, in which a pivotal role of N−H×××O/N overcoming C−H×××O/N hydrogen bond, up to to 3.5 times, determines stabilization of complexes investigated. It is found that polarity of N/C−H covalent bond over proton affinity of N/O site governs stability of hydrogen bond in the complexes. The obtained results show that the N/C−H×××O/N red-shifting hydrogen bonds occur in all complexes, and a larger magnitude of an elongation of N−H compared C-H bond length accompanied by a decrease of its stretching frequency is detected in the N/C−H×××O/N hydrogen bond upon complexation. The SAPT2+ analysis indicates the substantial contribution of attractive electrostatic energy versus the induction and dispersion terms in stabilizing the complexes.

Unique Structures and Vibrational Spectra of Protic Ionic Liquids Confined in TiO2 Slits: The Role of Interfacial Hydrogen Bonds

Langmuir ◽  
2018 ◽  
Vol 34 (44) ◽  
pp. 13449-13458 ◽  
Author(s):  
Zhongyang Dai ◽  
Lili Shi ◽  
Linghong Lu ◽  
Yunhao Sun ◽  
Xiaohua Lu
Keyword(s):  
Ionic Liquids ◽  
Hydrogen Bonds ◽  
Vibrational Spectra ◽  
Protic Ionic Liquids
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