scholarly journals Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal–organic framework MIL-53(Al) for water-adsorption applications using molecular simulations

2021 ◽  
Author(s):  
Aran Lamaire ◽  
Jelle Wieme ◽  
Alexander E. J. Hoffman ◽  
Veronique Van Speybroeck
Keyword(s):  
Molecular Dynamics ◽  
Heat Transport ◽  
Water Adsorption ◽  
Metal Organic Framework ◽  
Adsorption Properties ◽  
Stimuli Responsive ◽  
Heat Transport Properties ◽  
Metal Organic ◽  
Dynamics Simulations ◽  
Insight Into

Insight into the heat transport and water-adsorption properties of the flexible MIL-53(Al) is obtained using advanced molecular dynamics simulations.

scholarly journals Exploring Ruthenium-based organometallic inhibitors against Plasmodium Calcium Dependent Kinase 2 (PfCDPK2): a combined ensemble docking, QM paramterization and molecular dynamics study

2020 ◽  
Author(s):  
Dhaval Patel ◽  
Mohd Athar ◽  
Prakash C. Jha
Keyword(s):  
Molecular Dynamics ◽  
Metal Organic Framework ◽  
Calcium Dependent ◽  
Ensemble Docking ◽  
Metal Organic ◽  
Dependent Protein ◽  
Calcium Dependent Protein Kinases ◽  
Dynamics Simulations ◽  
The Given ◽  
Computational Drug Discovery

ABSTRACTRecent advances in the metal-organic framework (MOF) have accelerated the discovery of novel metal-based anticancer, antibacterial and antimalarial compounds. This is substantiated by many serendipitously discovered metals (Ru, Rh, and Ir) based inhibitors that established the importance of metal inserted into the known organic scaffold. Conversely, it is possible to design novel bioactive compounds by mimicking hypervalent carbon atoms by transition metals. This process can be facilitated by computational drug discovery by treating metal center using optimized parameters that can be used for molecular docking and molecular dynamics simulations. Further, the method can be plugged with high computational power and refined algorithms to interpret chemical phenomena with atomic-level insights. In the present work, we have demonstrated an approach for parameterizing three organometallic ligands (FLL, E52, and staurosporine) using MCPB.py. In particular, we report that E52 and FLL have a better shape complimentary and affinity compared to staurosporine identified inhibitor (staurosporine) against Calcium-dependent protein kinases 2 (CDPK2). This study also revealed that a flexible approach (ensemble) outperforms for the given target with dynamic movements. The calculated MMPBSA energies for staurosporine, FLL and E52 were −66.461 ± 2.192, −67.182 ± 1.971 and −91.339 ± 2.745 kcal/mol respectively.

Molecular simulation study on the flexibility in the interpenetrated metal–organic framework LMOF-201 using reactive force field

2020 ◽  
Vol 8 (32) ◽  
pp. 16385-16391
Author(s):  
Ankit Agrawal ◽  
Mayank Agrawal ◽  
Donguk Suh ◽  
Yunsheng Ma ◽  
Ryotaro Matsuda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Structural Changes ◽  
Metal Organic Framework ◽  
Reactive Force ◽  
Grand Canonical Monte Carlo ◽  
Reactive Force Field ◽  
Metal Organic ◽  
Dynamics Simulations ◽  
Grand Canonical

The guest-induced structural changes in LMOF-201 were demonstrated by using reactive force field combined with Grand Canonical Monte Carlo and molecular dynamics simulations.

Elucidating the CO2 adsorption mechanisms in the triangular channels of the bis(pyrazolate) MOF Fe2(BPEB)3 by in situ synchrotron X-ray diffraction and molecular dynamics simulations

2017 ◽  
Vol 5 (32) ◽  
pp. 16964-16975 ◽  
Author(s):  
C. Giacobbe ◽  
E. Lavigna ◽  
A. Maspero ◽  
S. Galli
Keyword(s):  
Molecular Dynamics ◽  
Co2 Adsorption ◽  
Metal Organic Framework ◽  
X Ray Diffraction ◽  
Computational Tools ◽  
X Ray ◽  
Adsorption Mechanisms ◽  
Metal Organic ◽  
Dynamics Simulations

The structural origin of the remarkable performance of the metal–organic framework Fe2(BPEB)3 as a CO2 adsorbent (40.5% of the host weight at 298 K and 10 bar) was investigated by combining advanced experimental and computational tools.

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