scholarly journals Parametrization of the Elastic Network Model Using High-Throughput Parallel Molecular Dynamics Simulations

2019 ◽  
Vol 6 (1) ◽  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Network Model ◽  
High Throughput ◽  
Elastic Network Model ◽  
Elastic Network ◽  
Parallel Molecular Dynamics ◽  
Dynamics Simulations

Loop dynamics behind the affinity of DARPins towards ERK2: Molecular dynamics simulations (MDs) and elastic network model (ENM)

2019 ◽  
Vol 274 ◽  
pp. 612-620
Author(s):  
Vertika Gautam ◽  
Wei Lim Chong ◽  
Sek Peng Chin ◽  
Sharifuddin Md Zain ◽  
Noorsaadah Abdul Rahman ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Network Model ◽  
Elastic Network Model ◽  
Elastic Network ◽  
Loop Dynamics ◽  
Dynamics Simulations

scholarly journals Assessing Dynamic Features of NF-κB via Molecular Dynamics Simulations and Elastic Network Model

2014 ◽  
Vol 106 (2) ◽  
pp. 252a
Author(s):  
Arzu Uyar ◽  
Vineet Pande ◽  
Cameron Mura ◽  
J. Andrew McCammon ◽  
Pemra Doruker ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Network Model ◽  
Elastic Network Model ◽  
Dynamic Features ◽  
Elastic Network ◽  
Dynamics Simulations

scholarly journals Predicting the Young’s Modulus of Silicate Glasses using High-Throughput Molecular Dynamics Simulations and Machine Learning

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Kai Yang ◽  
Xinyi Xu ◽  
Benjamin Yang ◽  
Brian Cook ◽  
Herbert Ramos ◽  
...  
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Young’S Modulus ◽  
High Throughput ◽  
Young's Modulus ◽  
Silicate Glasses ◽  
Dynamics Simulations

Full-neighbor-list based numerical reproducibility method for parallel molecular dynamics simulations

2019 ◽  
Vol 85 ◽  
pp. 109-118
Author(s):  
Liyang Xu ◽  
Xiaoguang Ren ◽  
Qian Wang ◽  
Xinhai Xu ◽  
Xuejun Yang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Neighbor List ◽  
Parallel Molecular Dynamics ◽  
Dynamics Simulations

PS38 Hierarchical parallel molecular dynamics simulations of nanomaterials deformation on a Cell-based cluster

2008 ◽  
Vol 2008 (0) ◽  
pp. _PS38-1_-_PS38-2_
Author(s):  
Takayuki Matsuno ◽  
Akio Ishii ◽  
Hajime Kimizuka ◽  
Shigenobu Ogata
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
A Cell ◽  
Parallel Molecular Dynamics ◽  
Dynamics Simulations

scholarly journals Dynameomics: mass annotation of protein dynamics and unfolding in water by high-throughput atomistic molecular dynamics simulations

2008 ◽  
Vol 21 (6) ◽  
pp. 353-368 ◽  
Author(s):  
D. A.C. Beck ◽  
A. L. Jonsson ◽  
R. D. Schaeffer ◽  
K. A. Scott ◽  
R. Day ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Protein Dynamics ◽  
High Throughput ◽  
Dynamics Simulations
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