Interaction of Hydrogen with Cerium Oxide Surfaces:  a Quantum Mechanical Computational Study

2006 ◽  
Vol 110 (39) ◽  
pp. 19380-19385 ◽  
Author(s):  
Gianpaolo Vicario ◽  
Gabriele Balducci ◽  
Stefano Fabris ◽  
Stefano de Gironcoli ◽  
Stefano Baroni
Keyword(s):  
Cerium Oxide ◽  
Computational Study ◽  
Quantum Mechanical ◽  
Oxide Surfaces

Bonded Force Constant Derivation of Lysine-Arginine Cross-linked Advanced Glycation End-Products

2018 ◽  
Author(s):  
Anthony Nash ◽  
Nora H de Leeuw ◽  
Helen L Birch
Keyword(s):  
Molecular Dynamics ◽  
Force Constant ◽  
Computational Study ◽  
Force Constants ◽  
Quantum Mechanical ◽  
Advanced Glycation ◽  
Partial Charges ◽  
Cross Links ◽  
Complete Set ◽  
Dynamics Simulations

<div> <div> <div> <p>The computational study of advanced glycation end-product cross- links remains largely unexplored given the limited availability of bonded force constants and equilibrium values for molecular dynamics force fields. In this article, we present the bonded force constants, atomic partial charges and equilibrium values of the arginine-lysine cross-links DOGDIC, GODIC and MODIC. The Hessian was derived from a series of <i>ab initio</i> quantum mechanical electronic structure calculations and from which a complete set of force constant and equilibrium values were generated using our publicly available software, ForceGen. Short <i>in vacuo</i> molecular dynamics simulations were performed to validate their implementation against quantum mechanical frequency calculations. </p> </div> </div> </div>

Computational study of the binding mode, action mechanism and potency of pregabalin through molecular docking and quantum mechanical descriptors

2021 ◽  
Vol 1199 ◽  
pp. 113200
Author(s):  
Lorena Meneses ◽  
Sebastian Cuesta Hoyos ◽  
Guillermo Salgado Morán ◽  
Patricio Muñoz C. ◽  
Lorena Gerli Candia ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Computational Study ◽  
Binding Mode ◽  
Quantum Mechanical ◽  
Action Mechanism

scholarly journals Stability and morphology of cerium oxide surfaces in an oxidizing environment: A first-principles investigation

2009 ◽  
Vol 131 (10) ◽  
pp. 104701 ◽  
Author(s):  
Marco Fronzi ◽  
Aloysius Soon ◽  
Bernard Delley ◽  
Enrico Traversa ◽  
Catherine Stampfl
Keyword(s):  
Cerium Oxide ◽  
First Principles ◽  
Oxide Surfaces

scholarly journals Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5853
Author(s):  
Sulejman Skoko ◽  
Matteo Ambrosetti ◽  
Tommaso Giovannini ◽  
Chiara Cappelli
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bonding ◽  
Force Field ◽  
Absorption Spectra ◽  
Computational Study ◽  
Md Simulations ◽  
Quantum Mechanical ◽  
Hydrogen Bonding Interactions

We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a fully polarizable quantum mechanical (QM)/molecular mechanics (MM) model, based on the fluctuating charge (FQ) force field. Such a model is coupled with configurational sampling obtained by performing classical molecular dynamics (MD) simulations. The calculated QM/FQ spectra are compared with the experiments. We show that an accurate reproduction of the UV/Vis spectra of the selected flavonoids can be obtained by appropriately taking into account the role of configurational sampling, polarization, and hydrogen bonding interactions.

Electron spectroscopy of single crystal and polycrystalline cerium oxide surfaces

1998 ◽  
Vol 409 (2) ◽  
pp. 307-319 ◽  
Author(s):  
D.R Mullins ◽  
S.H Overbury ◽  
D.R Huntley
Keyword(s):  
Single Crystal ◽  
Cerium Oxide ◽  
Electron Spectroscopy ◽  
Oxide Surfaces

Bonded Force Constant Derivation of Lysine-Arginine Cross-linked Advanced Glycation End-Products

2018 ◽  
Author(s):  
Anthony Nash ◽  
Nora H de Leeuw ◽  
Helen L Birch
Keyword(s):  
Molecular Dynamics ◽  
Force Constant ◽  
Computational Study ◽  
Force Constants ◽  
Quantum Mechanical ◽  
Advanced Glycation ◽  
Partial Charges ◽  
Cross Links ◽  
Complete Set ◽  
Dynamics Simulations

<div> <div> <div> <p>The computational study of advanced glycation end-product cross- links remains largely unexplored given the limited availability of bonded force constants and equilibrium values for molecular dynamics force fields. In this article, we present the bonded force constants, atomic partial charges and equilibrium values of the arginine-lysine cross-links DOGDIC, GODIC and MODIC. The Hessian was derived from a series of <i>ab initio</i> quantum mechanical electronic structure calculations and from which a complete set of force constant and equilibrium values were generated using our publicly available software, ForceGen. Short <i>in vacuo</i> molecular dynamics simulations were performed to validate their implementation against quantum mechanical frequency calculations. </p> </div> </div> </div>

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