scholarly journals Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning

2020 ◽  
Vol 60 (11) ◽  
pp. 5375-5381 ◽  
Author(s):  
W. F. Drew Bennett ◽  
Stewart He ◽  
Camille L. Bilodeau ◽  
Derek Jones ◽  
Delin Sun ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Deep Learning ◽  
Molecular Dynamics Simulations ◽  
Small Molecule ◽  
Free Energies ◽  
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 DNA triplex structure, thermodynamics, and destabilisation: insight from molecular simulations

2018 ◽  
Vol 20 (20) ◽  
pp. 14013-14023 ◽  
Author(s):  
Belinda J. Boehm ◽  
Charles Whidborne ◽  
Alexander L. Button ◽  
Tara L. Pukala ◽  
David M. Huang
Keyword(s):  
Molecular Dynamics ◽  
Neurodegenerative Disease ◽  
Molecular Dynamics Simulations ◽  
Small Molecule ◽  
Molecular Simulations ◽  
Friedreich’S Ataxia ◽  
Dna Triplexes ◽  
Dna Triplex ◽  
Triplex Structure ◽  
Dynamics Simulations

Molecular dynamics simulations are used to elucidate the structure and thermodynamics of DNA triplexes associated with the neurodegenerative disease Friedreich's ataxia (FRDA), as well as complexes of these triplexes with the small molecule netropsin, which is known to destabilise triplexes.

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

2020 ◽  
Vol 22 (15) ◽  
pp. 8021-8034
Author(s):  
Daniel Sadowsky ◽  
J. Samuel Arey
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Free Energies ◽  
Explicit Solvent ◽  
Dynamics Simulations ◽  
Ionic Solutes

A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water.

Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic

2014 ◽  
Vol 141 (4) ◽  
pp. 045102 ◽  
Author(s):  
S. Jakobtorweihen ◽  
A. Chaides Zuniga ◽  
T. Ingram ◽  
T. Gerlach ◽  
F. J. Keil ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayers ◽  
Partition Coefficients ◽  
Free Energies ◽  
Solute Partitioning ◽  
Dynamics Simulations
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