Impact of chirality on peculiar ibuprofen molecular dynamics: hydrogen bonding organization and syn vs. anti carboxylic group conformations

2018 ◽  
Vol 20 (46) ◽  
pp. 29528-29538
Author(s):  
Martin Thierry Ottou Abe ◽  
María Teresa Viciosa ◽  
Natália T. Correia ◽  
Frédéric Affouard
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Carboxylic Group

Impact of chirality (R and S enantiomers) on syn vs. anti carboxylic group conformations, hydrogen bond dimers and peculiar ibuprofen molecular dynamics.

Electronic excitation induced hydrogen-bond adjustment and lattice control in organic–inorganic hybrid cubic perovskites: a fixed occupation molecular dynamics study

2017 ◽  
Vol 19 (38) ◽  
pp. 26164-26168 ◽  
Author(s):  
Mo-Ran Wang ◽  
Xiang-Yang Ren ◽  
Xian-Bin Li ◽  
Nian-Ke Chen ◽  
Hong-Bo Sun
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
First Principles ◽  
Electronic Excitation ◽  
Inorganic Hybrid ◽  
Cubic Symmetry ◽  
First Principles Study

Fixed occupation first-principles study reveals the effect of electronic excitation on lattice of cubic perovskite MAPbI3. With excitations, the hydrogen bonding between MA molecules and inorganic lattice is weakened and the cubic symmetry is recovered.

scholarly journals Reconciling solvent effects on rotamer populations in carbohydrates — A joint MD and NMR analysis

2006 ◽  
Vol 84 (4) ◽  
pp. 569-579 ◽  
Author(s):  
Jorge Gonzalez-Outeiriño ◽  
Karl N Kirschner ◽  
Smita Thobhani ◽  
Robert J Woods
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Solvent Polarity ◽  
Local Environment ◽  
Dynamics Simulation ◽  
Hydrogen Bond Donor ◽  
Hydroxymethyl Group ◽  
Internal Hydrogen

The rotational preferences of the hydroxymethyl group in pyranosides is known to depend on the local environment, whether in solid, solution, or gas phase. By combining molecular dynamics (MD) simulations with NMR spectroscopy the rotational preferences for the ω angle in methyl 2,3-di-O-methyl-α-D-glucopyranoside (3) and methyl 2,3-di-O-methyl-α-D-galactopyranoside (6) in a variety of solvents, with polarities ranging from 80 to 2.3 D have been determined. The effects of solvent polarity on intramolecular hydrogen bonding have been identified and quantified. In water, the internal hydrogen bonding networks are disrupted by competition with hydrogen bonds to the solvent. When the internal hydrogen bonds are differentially disrupted, the rotamer populations associated with the ω angle may be altered. In the case of 3 in water, the preferential disruption of the interaction between HO6 and O4 destabilizes the tg rotamer, leading to the observed preference for gauche rotamers. Without the hydrogen bond enhancement offered by a low polarity environment, both 3 and 6 display rotamer populations that are consistent with expectations based on the minimization of repulsive intramolecular oxygen–oxygen interactions. In a low polarity environment, HO6 prefers to interact with O4, however, in water these interactions are markedly weakened, indicating that HO6 acts as a hydrogen bond donor to water.Key words: carbohydrate, rotamer, molecular dynamics simulation, MD, NMR.

Interaction of Gold Atom with Clusters of Water: Few Computational Mise-En-Scènes with Hydrogen Bonding Motif

2008 ◽  
Vol 73 (11) ◽  
pp. 1457-1474 ◽  
Author(s):  
Eugene S. Kryachko
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Computational Model ◽  
Photoelectron Spectroscopy ◽  
Water Clusters ◽  
Gold Atom ◽  
Proton Acceptor ◽  
Anion Photoelectron Spectroscopy ◽  
Relationship Of ◽  
First Time

The present work outlines the fair relationship of the computational model with the experiments on anion photoelectron spectroscopy for the gold-water complexes [Au(H2O)1≤n≤2]- that is established between the auride anion Au- and water monomer and dimer thanks to the nonconventional hydrogen bond where Au- casts as the nonconventional proton acceptor. This work also extends the computational model to the larger complexes [Au(H2O)3≤n≤5]- where gold considerably thwarts the shape of water clusters and even particularly breaks their conventional hydrogen bonding patterns. The fascinating phenomenon of the lavish proton acceptor character of Au- to form at least six hydrogen bonds with molecules of water is computationally unveiled in the present work for the first time.

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