Conformational Studies of Two Bradykinin Antagonists by Using Two-dimensional NMR Techniques and Molecular Dynamics Simulations

2005 ◽  
Vol 23 (2) ◽  
pp. 125-134 ◽  
Author(s):  
E. Sikorska (née Trzepałka) ◽  
R. Ślusarz ◽  
B. Lammek
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Two Dimensional ◽  
Conformational Studies ◽  
Bradykinin Antagonists ◽  
Nmr Techniques ◽  
Dynamics Simulations

Substrate induced freezing, melting and depinning transitions in two-dimensional liquid crystalline systems

2022 ◽  
Author(s):  
Bharti bharti ◽  
Debabrata Deb
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystals ◽  
Molecular Dynamics Simulations ◽  
Liquid Crystalline ◽  
Two Dimensional ◽  
One Dimensional ◽  
The One ◽  
Dynamics Simulations

We use molecular dynamics simulations to investigate the ordering phenomena in two-dimensional (2D) liquid crystals over the one-dimensional periodic substrate (1DPS). We have used Gay-Berne (GB) potential to model the...

Molecular dynamics simulations on the dynamics of two-dimensional rounded squares

2018 ◽  
Vol 27 (8) ◽  
pp. 088203 ◽  
Author(s):  
Zhang-lin Hou ◽  
Ying Ju ◽  
Yi-wu Zong ◽  
Fang-fu Ye ◽  
Kun Zhao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Two Dimensional ◽  
Dynamics Simulations

Scattering patterns and stress–strain relations on phase-separated ABA block copolymers under uniaxial elongating simulations

Soft Matter ◽  
2019 ◽  
Vol 15 (5) ◽  
pp. 926-936 ◽  
Author(s):  
Katsumi Hagita ◽  
Keizo Akutagawa ◽  
Tetsuo Tominaga ◽  
Hiroshi Jinnai
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymers ◽  
Molecular Dynamics Simulations ◽  
Coarse Grained ◽  
Two Dimensional ◽  
Stress Strain ◽  
Uniaxial Stretching ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

To develop molecularly based interpretations of the two-dimensional scattering patterns (2DSPs) of phase-separated block copolymers (BCPs), we performed coarse-grained molecular dynamics simulations of ABA tri-BCPs under uniaxial stretching for block-fractions where the A-segment (glassy domain) is smaller than the B-segment (rubbery domain), and estimated the behaviour of their 2DSPs.

Thermal conductivity of two-dimensional BC3: a comparative study with two-dimensional C3N

2019 ◽  
Vol 21 (24) ◽  
pp. 12977-12985 ◽  
Author(s):  
Jieren Song ◽  
Zhonghai Xu ◽  
Xiaodong He ◽  
Yujiao Bai ◽  
Linlin Miao ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Comparative Study ◽  
Molecular Dynamics Simulations ◽  
Environmental Temperature ◽  
Single Layer ◽  
Two Dimensional ◽  
Vacancy Defects ◽  
Dynamics Simulations ◽  
External Strain

The thermal conductivities of single-layer BC3 (SLBC) sheets and their responses to environmental temperature, vacancy defects and external strain have been studied and compared with those of single-layer C3N (SLCN) sheets by molecular dynamics simulations.

scholarly journals Two Dimensional Scattering Patterns Analysis of Coarse Grained Molecular Dynamics Simulations on Filled Composites of End-modified SBR

2016 ◽  
Vol 89 (7) ◽  
pp. 199-204 ◽  
Author(s):  
Katsumi HAGITA ◽  
Tetsuo TOMINAGA ◽  
Takumi HATAZOE ◽  
Takuo SONE ◽  
Hiroshi MORITA ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Coarse Grained ◽  
Two Dimensional ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics
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