Accessing the free energy profile of a ring closure in a proline-catalyzed reaction using a reactive force field

2015 ◽  
Vol 135 (1) ◽  
Author(s):  
Pierre O. Hubin ◽  
Denis Jacquemin ◽  
Laurence Leherte ◽  
Daniel P. Vercauteren
Keyword(s):  
Free Energy ◽  
Force Field ◽  
Ring Closure ◽  
Energy Profile ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Free Energy Profile

On the mechanism of spontaneous thiol–disulfide exchange in proteins

2018 ◽  
Vol 20 (23) ◽  
pp. 16222-16230 ◽  
Author(s):  
Marina Putzu ◽  
Frauke Gräter ◽  
Marcus Elstner ◽  
Tomáš Kubař
Keyword(s):  
Free Energy ◽  
Force Field ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Disulfide Exchange ◽  
Energy Surfaces ◽  
Model Peptides

Free energy surfaces from QM/MM metadynamics on model peptides will be a basis to build reactive force field for reaction in proteins.

Optimization of a New Reactive Force Field for Silver - Based Materials

2020 ◽  
Author(s):  
Clément Dulong ◽  
Bruno Madebène ◽  
Susanna Monti ◽  
Johannes Richardi
Keyword(s):  
Force Field ◽  
Self Assembled Monolayers ◽  
The Novel ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Energetic Properties ◽  
Extended Training ◽  
Geometrical Features ◽  
Assembled Monolayers ◽  
Gold Thiolate

<div><div><div><p>A new reactive force field based on the ReaxFF formalism is effectively parametrized against an extended training set of quantum chemistry data (containing more than 120 different structures) to describe accurately silver- and silver-thiolate systems. The results obtained with this novel representation demonstrate that the novel ReaxFF paradigm is a powerful methodology to reproduce more appropriately average geometric and energetic properties of metal clusters and slabs when compared to the earlier ReaxFF parametrizations dealing with silver and gold. ReaxFF cannot describe adequately specific geometrical features such as the observed shorter distances between the under-coordinated atoms at the cluster edges. Geometric and energetic properties of thiolates adsorbed on a silver Ag20 pyramid are correctly represented by the new ReaxFF and compared with results for gold. The simulation of self-assembled monolayers of thiolates on a silver (111) surface does not indicate the formation of staples in contrast to the results for gold-thiolate systems.</p></div></div></div>

Free energy profile analysis to identify factors activating the aggregation-induced emission of a cyanostilbene derivative

2021 ◽  
Author(s):  
Norifumi Yamamoto
Keyword(s):  
Free Energy ◽  
Profile Analysis ◽  
Energy Profile ◽  
Contributing Factors ◽  
Free Energy Profile ◽  
Aggregation Induced Emission ◽  
Energy Profiles ◽  
Free Energy Profiles

The contributing factors that cause the aggregation-induced emission (AIE) are determined by identifying characteristic differences in the free energy profiles of the AIE processes of the AIE-active E-form of CN-MBE and the inactive Z-form.

scholarly journals Development of a reactive force field for CaCl2·nH2O, and the application to thermochemical energy storage

2021 ◽  
Vol 197 ◽  
pp. 110595
Author(s):  
Koen Heijmans ◽  
Sophie Nab ◽  
Bern Klein Holkenborg ◽  
Amar Deep Pathak ◽  
Silvia Gaastra-Nedea ◽  
...  
Keyword(s):  
Energy Storage ◽  
Force Field ◽  
Reactive Force ◽  
Reactive Force Field
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