ChemInform Abstract: Heterogeneous Enantioselective Catalysts: Can Molecular Simulation Techniques Aid the Design of Improved Catalysts?

ChemInform ◽  
2010 ◽  
Vol 29 (37) ◽  
pp. no-no
Author(s):  
G. J. HUTCHINGS ◽  
D. J. WILLOCK
Keyword(s):  
Molecular Simulation ◽  
Simulation Techniques ◽  
Enantioselective Catalysts

scholarly journals Solvent Dynamics and Thermodynamics at the Crystal-Solution Interface of Ibuprofen

2019 ◽  
Author(s):  
Matteo Salvalaglio
Keyword(s):  
Ethyl Acetate ◽  
Molecular Simulation ◽  
Simulation Techniques ◽  
Solution Interface ◽  
Solvent Dynamics ◽  
The Impact ◽  
Growth Shape

In this paper we apply molecular simulation techniques to analyse the dynamics and thermodynamics of nine solvents, i.e. water, 1-butanol, toluene, cyclohexanone, cyclohexane, acetonitrile, trichloromethane, methanol and ethyl acetate, at the interface with the morphologically relevant crystal faces {100}, {002}, {011} and {110} of ibuprofen. <div>The insight obtained from this analysis is used to rationalise the impact of the solvent choice on the growth shape of crystals. <br><div><br></div></div>

Insight into the selective binding mechanism of DNMT1 and DNMT3A inhibitors: a molecular simulation study

2019 ◽  
Vol 21 (24) ◽  
pp. 12931-12947 ◽  
Author(s):  
Tianli Xie ◽  
Jie Yu ◽  
Weitao Fu ◽  
Zhe Wang ◽  
Lei Xu ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Simulation Study ◽  
Dna Methyltransferase ◽  
Rational Design ◽  
Binding Mechanism ◽  
Selective Inhibitors ◽  
Selective Binding ◽  
Simulation Techniques ◽  
Insight Into

Molecular simulation techniques help with the rational design of novel selective inhibitors targeting certain DNA methyltransferase isoforms, which is beneficial for more refined treatments of epigenetic related cancer and other diseases.

Disentangling the liquid phase exfoliation of two-dimensional materials: an “in silico” perspective

2020 ◽  
Vol 22 (39) ◽  
pp. 22157-22179
Author(s):  
Titas Kumar Mukhopadhyay ◽  
Ayan Datta
Keyword(s):  
Liquid Phase ◽  
Molecular Simulation ◽  
In Silico ◽  
2D Materials ◽  
Two Dimensional ◽  
Simulation Techniques ◽  
Recent Advances ◽  
Two Dimensional Materials ◽  
Liquid Phase Exfoliation ◽  
Shed Light

In this perspective article, recent advances in molecular simulation techniques have been reviewed to shed light on the complexity of liquid phase exfoliation of 2D materials.

Molecular Modeling and Reactivity of Thermally Altered Coals by Molecular Simulation Techniques

2021 ◽  
Author(s):  
Yungang Zhao ◽  
Shaoqing Wang ◽  
Yu Liu ◽  
Xiaoxia Song ◽  
Hao Chen ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Molecular Simulation ◽  
Simulation Techniques
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