Energy minimized crystal structures of P-selectins based on molecular dynamics simulation: leading to two average structures capable of designing anti-thrombotic agents

MedChemComm ◽  
2013 ◽  
Vol 4 (7) ◽  
pp. 1066 ◽  
Author(s):  
Haimei Zhu ◽  
Yuji Wang ◽  
Ming Zhao ◽  
Jianhui Wu ◽  
Xiaoyi Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Crystal Structures ◽  
Dynamics Simulation ◽  
Average Structures

Molecular Dynamics of the Assembly Modes of the Oligothiophene Polymers with Different Chain Lengths

2017 ◽  
Vol 727 ◽  
pp. 476-481 ◽  
Author(s):  
Li Lin Zhu ◽  
Bing Zhang ◽  
Kai Xuan Zhou ◽  
Jian Xi Yao ◽  
Song Yuan Dai
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Molecular Dynamics Simulation ◽  
Crystal Structures ◽  
Theoretical Foundation ◽  
Dynamics Simulation ◽  
High Charge ◽  
Hole Transporting ◽  
Chain Lengths ◽  
Hole Transporting Materials

The spatial packing modes of organic hole transporting materials exert a significant effect on the charge mobility. However it is difficult to reasonably design the materials with high-charge transfer performances due to the limits of the data regarding crystal structures. In this work, molecular dynamics simulation was used to find the new spatial packing ways of organic photoelectric materials containing oligothiophene based on randomly distributed initial structures. This work lays a theoretical foundation for designing favorable organic carrier transporting materials.

Experimental and Molecular Dynamics Simulation Study of the Sublimation and Vaporization Energetics of Iron Metalocenes. Crystal Structures of Fe(η5-C5H4CH3)2and Fe[(η5-(C5H5)(η5-C5H4CHO)]

2008 ◽  
Vol 112 (13) ◽  
pp. 2977-2987 ◽  
Author(s):  
Cláudio M. Lousada ◽  
Susana S. Pinto ◽  
José N. Canongia Lopes ◽  
M. Fátima Minas da Piedade ◽  
Hermínio P. Diogo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Crystal Structures ◽  
Simulation Study ◽  
Dynamics Simulation
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