1PS020 Free energy calculation of lever-arm swing of myosin and the effect of actin filament(The 50th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.52.s77_3 ◽

2012 ◽

Vol 52 (supplement) ◽

pp. S77

Author(s):

Jun Ohnuki ◽

Takato Sato ◽

Koji Umezawa ◽

Mitsunori Takano

Keyword(s):

Free Energy ◽

Annual Meeting ◽

Actin Filament ◽

Free Energy Calculation ◽

Energy Calculation ◽

Arm Swing ◽

Lever Arm ◽

Biophysical Society

Download Full-text

3P-134 Estimation of ligand binding free energies of F-ATPase by using molecular dynamics/free energy calculation(The 46th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.48.s148_3 ◽

2008 ◽

Vol 48 (supplement) ◽

pp. S148

Author(s):

Atsushi Suenaga ◽

Osamu Umezu ◽

Tadashi Ando ◽

Ichiro Yamato ◽

Takeshi Murata ◽

...

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Ligand Binding ◽

Annual Meeting ◽

Free Energy Calculation ◽

Energy Calculation ◽

Free Energies ◽

Biophysical Society ◽

Binding Free Energies

Download Full-text

1P037 Integrated Hamiltonian Sampling: towards efficient free energy calculation and conformational sampling(01B. Protein : Structure & Function,Poster,The 52nd Annual Meeting of the Biophysical Society of Japan(BSJ2014))

Seibutsu Butsuri ◽

10.2142/biophys.54.s147_1 ◽

2014 ◽

Vol 54 (supplement1-2) ◽

pp. S147

Author(s):

Toshifumi Mori ◽

Qiang Cui

Keyword(s):

Free Energy ◽

Protein Structure ◽

Structure Function ◽

Annual Meeting ◽

Free Energy Calculation ◽

Conformational Sampling ◽

Energy Calculation ◽

Biophysical Society

Download Full-text

3P070 Multi-scale free energy calculation method with the combination of coarse-grained and all-atom models.(Protein: Property,The 48th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.50.s157_2 ◽

2010 ◽

Vol 50 (supplement2) ◽

pp. S157

Author(s):

Ryuhei Harada ◽

Akio Kitao

Keyword(s):

Free Energy ◽

Annual Meeting ◽

Calculation Method ◽

Coarse Grained ◽

Free Energy Calculation ◽

Energy Calculation ◽

Multi Scale ◽

Protein Property ◽

Biophysical Society

Download Full-text

3P-011 Development of the free energy calculation method using a Brownian Dynamics/Umbrella Sampling(The 46th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.48.s129_4 ◽

2008 ◽

Vol 48 (supplement) ◽

pp. S129

Author(s):

Wankee Kim ◽

Tadashi Ando ◽

Ichiro Yamato

Keyword(s):

Free Energy ◽

Annual Meeting ◽

Calculation Method ◽

Brownian Dynamics ◽

Umbrella Sampling ◽

Free Energy Calculation ◽

Energy Calculation ◽

Biophysical Society

Download Full-text

2M1648 Free energy landscape analysis of the movement of myosin VI along actin filament using a coarse-grained model(Molecular motor 3,The 48th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.51.s99_2 ◽

2011 ◽

Vol 51 (supplement) ◽

pp. S99

Author(s):

Masahito Ikeo ◽

Masaki Sasai ◽

Takeshi Sasaki ◽

Tomoki Terada

Keyword(s):

Free Energy ◽

Annual Meeting ◽

Actin Filament ◽

Molecular Motor ◽

Energy Landscape ◽

Landscape Analysis ◽

Coarse Grained ◽

Free Energy Landscape ◽

Coarse Grained Model ◽

Biophysical Society

Download Full-text

3D1522 Energetical view of the mechanochemical coupling of myosin : cleft open-close and lever-arm swing(3D Protein: Structure & Function 3,The 49th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.51.s120_5 ◽

2011 ◽

Vol 51 (supplement) ◽

pp. S120-S121

Author(s):

Jun Ohnuki ◽

Takato Sato ◽

Mitsunori Takano

Keyword(s):

Protein Structure ◽

Structure Function ◽

Annual Meeting ◽

3D Protein Structure ◽

Arm Swing ◽

Lever Arm ◽

Mechanochemical Coupling ◽

Biophysical Society

Download Full-text

3P161 Are the actin-biding cleft closure and the lever-arm swing of myosin thermodynamically-favored structural changes?(Molecular motor,The 48th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.50.s173_2 ◽

2010 ◽

Vol 50 (supplement2) ◽

pp. S173

Author(s):

Jun Ohnuki ◽

Takato Sato ◽

Kei-ichi Okazaki ◽

Mitsunori Takano

Keyword(s):

Annual Meeting ◽

Structural Changes ◽

Molecular Motor ◽

Arm Swing ◽

Lever Arm ◽

Biophysical Society ◽

Download Full-text

1SK-03 Absolute binding free energy calculation for drug development(1SK High Performance Computational Approaches to Biological Functions,The 49th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.51.s9_2 ◽

2011 ◽

Vol 51 (supplement) ◽

pp. S9

Author(s):

Hideaki Fujitani

Keyword(s):

Free Energy ◽

Drug Development ◽

High Performance ◽

Binding Free Energy ◽

Free Energy Calculation ◽

Energy Calculation ◽

Biological Functions ◽

Computational Approaches ◽

Biophysical Society ◽

Absolute Binding Free Energy

Download Full-text

Free Energy Calculation Methods of Biomolecules

ACTA BIOPHYSICA SINICA ◽

10.3724/sp.j.1260.2011.00395 ◽

2011 ◽

Vol 27 (5) ◽

pp. 395-402 ◽

Author(s):

Changjun CHEN ◽

Yanzhao HUANG ◽

Yi XIAO

Keyword(s):

Free Energy ◽

Free Energy Calculation ◽

Energy Calculation ◽

Calculation Methods

Download Full-text

Predicting gas selectivity in organic ionic plastic crystals by free energy calculations

RSC Advances ◽

10.1039/d1ra01844b ◽

2021 ◽

Vol 11 (32) ◽

pp. 19623-19629

Author(s):

Vinay S. Kandagal ◽

Jennifer M. Pringle ◽

Maria Forsyth ◽

Fangfang Chen

Keyword(s):

Free Energy ◽

Gas Separation ◽

Free Energy Calculations ◽

Free Energy Calculation ◽

Energy Calculation ◽

Plastic Crystal ◽

Plastic Crystals ◽

New Type ◽

Gas Molecules ◽

Gas Selectivity

The free energy calculation shows the different free energy changes of the adsorption and absorption of gas molecules into an organic ionic plastic crystal, successfully predicting the gas selectivity of this new type of gas separation material.

Download Full-text