scholarly journals Decision letter: Linking time-series of single-molecule experiments with molecular dynamics simulations by machine learning

2017 ◽  
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Time Series ◽  
Molecular Dynamics Simulations ◽  
Single Molecule ◽  
Dynamics Simulations

Machine learning and molecular dynamics simulations assisted evolutionary design and discovery pipeline to screen the efficient small molecule acceptors for PTB7-Th based organic solar cells with over 15% efficiency

2022 ◽  
Author(s):  
Jin-Liang Wang ◽  
Asif Mahmood ◽  
Ahmad Irfan
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Solar Cells ◽  
Molecular Dynamics Simulations ◽  
Small Molecule ◽  
Organic Solar Cells ◽  
Evolutionary Design ◽  
New Materials ◽  
Dynamics Simulations ◽  
Discovery Pipeline

Organic solar cells are the most promising candidates for future commercialization. This goal can be quickly achieved by designing new materials and predicting their performance without experimentation to reduce the...

scholarly journals Molecular dynamics simulations of RNA: Anin silico single molecule approach

Biopolymers ◽  
2007 ◽  
Vol 85 (2) ◽  
pp. 169-184 ◽  
Author(s):  
S. Elizabeth McDowell ◽  
Nad'a Špačková ◽  
Jiří Šponer ◽  
Nils G. Walter
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Single Molecule ◽  
Dynamics Simulations
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