Mechanistic Insights from Discrete Molecular Dynamics Simulations of Pesticide–Nanoparticle Interactions

2017 ◽  
Vol 51 (15) ◽  
pp. 8396-8404 ◽  
Author(s):  
Nicholas K. Geitner ◽  
Weilu Zhao ◽  
Feng Ding ◽  
Wei Chen ◽  
Mark R. Wiesner
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nanoparticle Interactions ◽  
Discrete Molecular Dynamics ◽  
Dynamics Simulations

scholarly journals Solving protein structures using short-distance cross-linking constraints as a guide for discrete molecular dynamics simulations

2017 ◽  
Vol 3 (7) ◽  
pp. e1700479 ◽  
Author(s):  
Nicholas I. Brodie ◽  
Konstantin I. Popov ◽  
Evgeniy V. Petrotchenko ◽  
Nikolay V. Dokholyan ◽  
Christoph H. Borchers
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Short Distance ◽  
Protein Structures ◽  
Cross Linking ◽  
Discrete Molecular Dynamics ◽  
Dynamics Simulations

scholarly journals Structure of prion β‐oligomers as determined by short‐distance crosslinking constraint‐guided discrete molecular dynamics simulations

PROTEOMICS ◽  
2021 ◽  
pp. 2000298
Author(s):  
Jason J. Serpa ◽  
Konstantin I. Popov ◽  
Evgeniy V. Petrotchenko ◽  
Nikolay V. Dokholyan ◽  
Christoph H. Borchers
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Short Distance ◽  
Discrete Molecular Dynamics ◽  
Dynamics Simulations

Revisiting stress–strain behavior and mechanical reinforcement of polymer nanocomposites from molecular dynamics simulations

2020 ◽  
Vol 22 (29) ◽  
pp. 16760-16771 ◽  
Author(s):  
Jianxiang Shen ◽  
Xiangsong Lin ◽  
Jun Liu ◽  
Xue Li
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Nanocomposites ◽  
Md Simulations ◽  
Coarse Grained ◽  
Stress Strain ◽  
Mechanical Reinforcement ◽  
Strain Behavior ◽  
Nanoparticle Interactions ◽  
Dynamics Simulations

Through coarse-grained MD simulations, the effects of nanoparticle properties, polymer–nanoparticle interactions, chain crosslinks and temperature on the stress–strain behavior and mechanical reinforcement of PNCs are comprehensively investigated.

Finding Conformational Transition Pathways from Discrete Molecular Dynamics Simulations

2012 ◽  
Vol 8 (11) ◽  
pp. 4707-4718 ◽  
Author(s):  
Pedro Sfriso ◽  
Agusti Emperador ◽  
Laura Orellana ◽  
Adam Hospital ◽  
Josep Lluis Gelpí ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Conformational Transition ◽  
Discrete Molecular Dynamics ◽  
Transition Pathways ◽  
Dynamics Simulations

Efficient Relaxation of Protein–Protein Interfaces by Discrete Molecular Dynamics Simulations

2012 ◽  
Vol 9 (2) ◽  
pp. 1222-1229 ◽  
Author(s):  
Agusti Emperador ◽  
Albert Solernou ◽  
Pedro Sfriso ◽  
Carles Pons ◽  
Josep Lluis Gelpi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Protein Interfaces ◽  
Discrete Molecular Dynamics ◽  
Dynamics Simulations
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