Insight into the Formation of Heteromolecular Hydrogen Bonds between Dasatinib and GRAS Molecules

2021 ◽  
Author(s):  
Pradip Kumar Mondal ◽  
Mahmoud Mirmehrabi ◽  
Sohrab Rohani
Keyword(s):  
Hydrogen Bonds ◽  
Insight Into

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.

Insight into essential channel effect of pore structures and hydrogen bonds on the solvent extraction of oily sludge

2020 ◽  
Vol 389 ◽  
pp. 121826 ◽  
Author(s):  
Ming Zhao ◽  
Xiangyu Wang ◽  
Dong Liu ◽  
Zhiheng Li ◽  
Shuhai Guo ◽  
...  
Keyword(s):  
Solvent Extraction ◽  
Hydrogen Bonds ◽  
Oily Sludge ◽  
Channel Effect ◽  
Pore Structures ◽  
Insight Into

Molecular dynamics simulation insight into the temperature dependence and healing mechanism of an intrinsic self-healing polyurethane elastomer

2020 ◽  
Vol 22 (31) ◽  
pp. 17620-17631
Author(s):  
Xianling Chen ◽  
Jing Zhu ◽  
Yanlong Luo ◽  
Jun Chen ◽  
Xiaofeng Ma ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Hydrogen Bonds ◽  
Molecular Diffusion ◽  
Healing Process ◽  
The Self ◽  
Dynamics Simulation ◽  
Polyurethane Elastomer ◽  
Self Healing ◽  
Insight Into

The changes in the type and number of hydrogen bonds as well as the microscopic behavior of molecular diffusion in the self-healing process of polyurethane are revealed.

An insight into Csp–H⋯π hydrogen bonds and stability of complexes formed by acetylene and its substituted derivatives with benzene and borazine

RSC Advances ◽  
2016 ◽  
Vol 6 (108) ◽  
pp. 106662-106670 ◽  
Author(s):  
Pham Ngoc Khanh ◽  
Vu Thi Ngan ◽  
Nguyen Thi Hong Man ◽  
Nguyen Thi Ai Nhung ◽  
Asit K. Chandra ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Theoretical Calculations ◽  
Π Interactions ◽  
Stability Of Complexes ◽  
Insight Into

Theoretical calculations at the MP2/aug-cc-pVDZ level are used to investigate the Csp–H⋯π interactions of C2HX (X = H, F, Cl, Br, CH3, NH2) with C6H6 and B3N3H6 molecules.

Ab initio SCF study of the effect of Na+ and K+ ions and water on the local anaesthetic-phospholipid interaction

1989 ◽  
Vol 54 (4) ◽  
pp. 862-867 ◽  
Author(s):  
Milan Remko
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Local Anaesthetic ◽  
Local Anaesthetics ◽  
Molecular Orbital Calculations ◽  
Model Substances ◽  
Insight Into ◽  
Gaining Insight

For gaining insight into the interactions of local anaesthetics with phospholipids, ab initio molecular orbital calculations were performed using trimethylamine and phosphate as model substances. The (OH)2OPO-···H+N(CH3)3 interaction was found comparable in strength to the (OH)2OPO-···M+ (M = Na, K) interaction and considerably stronger than the (OH)2OMPO···H2O interaction. This suggests that a major role of local anaesthetics may consist in their disturbing the P-O···H2O hydrogen bonds. Such interference may be one of the possible types of interaction between local anaesthetics and the biophase, leading to a measurable pharmacological effect.

Hydrogen Bonds: A Structural Insight into Ionic Liquids

2012 ◽  
Vol 18 (10) ◽  
pp. 2748-2761 ◽  
Author(s):  
Kun Dong ◽  
Suojiang Zhang
Keyword(s):  
Ionic Liquids ◽  
Hydrogen Bonds ◽  
Structural Insight ◽  
Insight Into

Elastic properties of liquid and glassy propane-based alcohols under high pressure: the increasing role of hydrogen bonds in a homologous family

2019 ◽  
Vol 21 (5) ◽  
pp. 2665-2672 ◽  
Author(s):  
E. L. Gromnitskaya ◽  
I. V. Danilov ◽  
A. G. Lyapin ◽  
V. V. Brazhkin
Keyword(s):  
High Pressure ◽  
Equation Of State ◽  
Hydrogen Bonds ◽  
Elastic Properties ◽  
Intermolecular Interactions ◽  
Insight Into

Elastic properties and equation of state of propane-based alcohols under pressure provide new insight into the role of hydrogen bonds in intermolecular interactions.

Insight into the interaction between hydrogen bonds in brown coal and water

Fuel ◽  
2019 ◽  
Vol 236 ◽  
pp. 1334-1344 ◽  
Author(s):  
Yanna Han ◽  
Junjie Liao ◽  
Wen Li ◽  
Hong Ma ◽  
Zongqing Bai
Keyword(s):  
Hydrogen Bonds ◽  
Brown Coal ◽  
Insight Into
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