Improved Methods for Side Chain and Loop Predictions via the Protein Local Optimization Program:  Variable Dielectric Model for Implicitly Improving the Treatment of Polarization Effects

2007 ◽  
Vol 3 (6) ◽  
pp. 2108-2119 ◽  
Author(s):  
Kai Zhu ◽  
Michael R. Shirts ◽  
Richard A. Friesner
Keyword(s):  
Local Optimization ◽  
Side Chain ◽  
Optimization Program ◽  
Polarization Effects ◽  
Dielectric Model ◽  
Program Variable ◽  
Improved Methods

Long loop prediction using the protein local optimization program

2006 ◽  
Vol 65 (2) ◽  
pp. 438-452 ◽  
Author(s):  
Kai Zhu ◽  
David L. Pincus ◽  
Suwen Zhao ◽  
Richard A. Friesner
Keyword(s):  
Local Optimization ◽  
Optimization Program ◽  
Loop Prediction

scholarly journals Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

2020 ◽  
Author(s):  
Jian Zhu ◽  
Jing Huang
Keyword(s):  
Force Field ◽  
Model Compound ◽  
Side Chain ◽  
Water Interface ◽  
Polarizable Force Field ◽  
Polarization Effects ◽  
Structure And Dynamics ◽  
Arginine Side Chain ◽  
Air Water Interface ◽  
Dynamics Simulations

<div>Methylguanidinium is an important molecular ion which also serves as the model compound for arginine side chain. We studied the structure and dynamics of methylguanidium ion at the air/water interface by molecular dynamics simulations employing the Drude polarizable force field. We found out that methylguanidinium accumulate on the interface with a majority adopting tilted conformations. We also demonstrated that methylguanidinium and guanidinium ions have different preference towards the air/water interface. Our results illustrate the importance to explicitly include the electronic polarization effects in modeling interfacial properties.</div><div><br> </div>

scholarly journals Prediction of Long Loops with Embedded Secondary Structure Using the Protein Local Optimization Program

2013 ◽  
Vol 9 (3) ◽  
pp. 1846-1864 ◽  
Author(s):  
Edward B. Miller ◽  
Colleen S. Murrett ◽  
Kai Zhu ◽  
Suwen Zhao ◽  
Dahlia A. Goldfeld ◽  
...  
Keyword(s):  
Secondary Structure ◽  
Local Optimization ◽  
Optimization Program

scholarly journals Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

2020 ◽  
Author(s):  
Jian Zhu ◽  
Jing Huang
Keyword(s):  
Force Field ◽  
Model Compound ◽  
Side Chain ◽  
Water Interface ◽  
Polarizable Force Field ◽  
Polarization Effects ◽  
Structure And Dynamics ◽  
Arginine Side Chain ◽  
Air Water Interface ◽  
Dynamics Simulations

<div>Methylguanidinium is an important molecular ion which also serves as the model compound for arginine side chain. We studied the structure and dynamics of methylguanidium ion at the air/water interface by molecular dynamics simulations employing the Drude polarizable force field. We found out that methylguanidinium accumulate on the interface with a majority adopting tilted conformations. We also demonstrated that methylguanidinium and guanidinium ions have different preference towards the air/water interface. Our results illustrate the importance to explicitly include the electronic polarization effects in modeling interfacial properties.</div><div><br> </div>

scholarly journals Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

2020 ◽  
Author(s):  
Jian Zhu ◽  
Jing Huang
Keyword(s):  
Force Field ◽  
Model Compound ◽  
Side Chain ◽  
Water Interface ◽  
Polarizable Force Field ◽  
Polarization Effects ◽  
Structure And Dynamics ◽  
Arginine Side Chain ◽  
Air Water Interface ◽  
Dynamics Simulations

<div>Methylguanidinium is an important molecular ion which also serves as the model compound for arginine side chain. We studied the structure and dynamics of methylguanidium ion at the air/water interface by molecular dynamics simulations employing the Drude polarizable force field. We found out that methylguanidinium accumulate on the interface with a majority adopting tilted conformations. We also demonstrated that methylguanidinium and guanidinium ions have different preference towards the air/water interface. Our results illustrate the importance to explicitly include the electronic polarization effects in modeling interfacial properties.</div><div><br> </div>

Electroluminescent properties of side-chain naphthalimide-derivated polymers

1998 ◽  
Vol 95 (6) ◽  
pp. 1351-1354 ◽  
Author(s):  
C.-M. Bouché ◽  
P. Le Barny ◽  
H. Facoetti ◽  
F. Soyer ◽  
P. Robin
Keyword(s):  
Side Chain

Enhanced polarization effects in chiral composites

1994 ◽  
Vol 4 (12) ◽  
pp. 2601-2607 ◽  
Author(s):  
A. H. Sihvola
Keyword(s):  
Polarization Effects
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