scholarly journals Large-Scale Membrane Permeability Prediction of Cyclic Peptides Crossing a Lipid Bilayer Based on Enhanced Sampling Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Masatake Sugita ◽  
Satoshi Sugiyama ◽  
Takuya Fujie ◽  
Yasushi Yoshikawa ◽  
Keisuke Yanagisawa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Membrane Permeability ◽  
Lipid Bilayer ◽  
Cyclic Peptides ◽  
Large Scale ◽  
Enhanced Sampling ◽  
Permeability Prediction ◽  
Dynamics Simulations

scholarly journals Elucidating Solution Structures of Cyclic Peptides Using Molecular Dynamics Simulations

2021 ◽  
Vol 121 (4) ◽  
pp. 2292-2324
Author(s):  
Jovan Damjanovic ◽  
Jiayuan Miao ◽  
He Huang ◽  
Yu-Shan Lin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Cyclic Peptides ◽  
Solution Structures ◽  
Dynamics Simulations

scholarly journals An Alamethicin Channel in a Lipid Bilayer: Molecular Dynamics Simulations

1999 ◽  
Vol 76 (4) ◽  
pp. 1757-1769 ◽  
Author(s):  
D. Peter Tieleman ◽  
Herman J.C. Berendsen ◽  
Mark S.P. Sansom
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayer ◽  
Dynamics Simulations

scholarly journals Large-scale molecular dynamics simulations of TiN/TiN(001) epitaxial film growth

2016 ◽  
Vol 34 (4) ◽  
pp. 041509 ◽  
Author(s):  
Daniel Edström ◽  
Davide G. Sangiovanni ◽  
Lars Hultman ◽  
Ivan Petrov ◽  
J. E. Greene ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Epitaxial Film ◽  
Film Growth ◽  
Dynamics Simulations ◽  
Epitaxial Film Growth

scholarly journals Bimodal Grain-Size Scaling of Thermal Transport in Polycrystalline Graphene from Large-Scale Molecular Dynamics Simulations

Nano Letters ◽  
2017 ◽  
Vol 17 (10) ◽  
pp. 5919-5924 ◽  
Author(s):  
Zheyong Fan ◽  
Petri Hirvonen ◽  
Luiz Felipe C. Pereira ◽  
Mikko M. Ervasti ◽  
Ken R. Elder ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Grain Size ◽  
Molecular Dynamics Simulations ◽  
Thermal Transport ◽  
Large Scale ◽  
Size Scaling ◽  
Dynamics Simulations ◽  
Bimodal Grain Size

Large-scale molecular dynamics simulations of nanomachining

2017 ◽  
pp. 141-177 ◽  
Author(s):  
Stefan J. Eder ◽  
Ulrike Cihak-Bayr ◽  
Davide Bianchi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Dynamics Simulations
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