2P021 Computational Drug Design by Accurate Free Energy Calculations(01B. Protein: Structure & Function,Poster,The 52nd Annual Meeting of the Biophysical Society of Japan(BSJ2014))

Computational Drug Design ◽

Energy Calculations ◽

3P055 Improved Multi-Replica Metadynamics for Free Energy Calculations(01C. Protein: Property,Poster,The 52nd Annual Meeting of the Biophysical Society of Japan(BSJ2014))

Seibutsu Butsuri ◽

10.2142/biophys.54.s258_1 ◽

2014 ◽

Vol 54 (supplement1-2) ◽

pp. S258

Author(s):

Raimondas Galvelis ◽

Yuji Sugita

Keyword(s):

Free Energy ◽

Annual Meeting ◽

Energy Calculations ◽

Protein Property ◽

2P-031 Analysis of the effect of fatty acids on HSA-warfarin binding using molecular dymamics/binding free energy calculations(Protein:Structure & Function,The 47th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.49.s111_2 ◽

2009 ◽

Vol 49 (supplement) ◽

pp. S111

Author(s):

Shin-ichi Fujiwara ◽

Takashi Amisaki

Keyword(s):

Fatty Acids ◽

Free Energy ◽

Annual Meeting ◽

Binding Free Energy ◽

Energy Calculations ◽

Biophysical Society ◽

Binding Free Energy Calculations

1P-052 Binding Free Energy Calculations for FKBP Inhibitors based on Free Energy Variational Principle and Classification of Ligands(The 46th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.48.s28_7 ◽

2008 ◽

Vol 48 (supplement) ◽

pp. S28-S29

Author(s):

Yasutomo Minami ◽

Takeshi Kikuchi

Keyword(s):

Free Energy ◽

Variational Principle ◽

Annual Meeting ◽

Binding Free Energy ◽

Energy Calculations ◽

Biophysical Society ◽

Binding Free Energy Calculations

1TP3-07 Peptide conformational preferences in different solutions analyzed by transfer free energy calculations(The 47th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.49.s35_2 ◽

2009 ◽

Vol 49 (supplement) ◽

pp. S35

Author(s):

Hironori Kokubo ◽

Char Hu ◽

B. Montgomery Pettitt

Keyword(s):

Free Energy ◽

Annual Meeting ◽

Transfer Free Energy ◽

Energy Calculations ◽

Conformational Preferences ◽

3P097 Oxygen affinity differences of hemoglobin between the R, T, an unstable T structures: By free energy calculations based on MD simulations(02. Heme proteins,Poster,The 52nd Annual Meeting of the Biophysical Society of Japan(BSJ2014))

Seibutsu Butsuri ◽

10.2142/biophys.54.s265_1 ◽

2014 ◽

Vol 54 (supplement1-2) ◽

pp. S265

Author(s):

Minoru Saito

Keyword(s):

Free Energy ◽

Annual Meeting ◽

Heme Proteins ◽

Oxygen Affinity ◽

Md Simulations ◽

Energy Calculations ◽

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 ◽

3D1112 Reduction of side reaction due to mutations in P450 vitamin D3 hydroxylase : Free energy and quantum chemical calculations(3D Protein: Structure & Function 2,The 49th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.51.s118_4 ◽

2011 ◽

Vol 51 (supplement) ◽

pp. S118

Author(s):

Jiro Shimada ◽

Yoshifumi Fukunishi ◽

Hiroaki Fukunishi ◽

Hirotaka Yagi ◽

Hiroshi Isobe ◽

...

Keyword(s):

Free Energy ◽

Protein Structure ◽

Structure Function ◽

Annual Meeting ◽

Quantum Chemical Calculations ◽

Vitamin D3 ◽

Quantum Chemical ◽

Side Reaction ◽

3D Protein Structure ◽

2P-071 Molecular and thermodynamic basis of osmolyte effects to proteins by solvation free energy calculations(The 46th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.48.s86_1 ◽

2008 ◽

Vol 48 (supplement) ◽

pp. S86

Author(s):

Hironori Kokubo ◽

B.M. Pettitt

Keyword(s):

Free Energy ◽

Annual Meeting ◽

Solvation Free Energy ◽

Energy Calculations ◽

Biophysical Society ◽

Thermodynamic Basis

3P023 Predicting binding free energy of drug candidates to Factor Xa : 3D-RISM study(01B. Protein: Structure & Function,Poster,The 52nd Annual Meeting of the Biophysical Society of Japan(BSJ2014))

Seibutsu Butsuri ◽

10.2142/biophys.54.s252_5 ◽

2014 ◽

Vol 54 (supplement1-2) ◽

pp. S252

Author(s):

Sayaka Kohara ◽

Masatake Sugita ◽

Masanari Matsuoka ◽

Takeshi Kikuchi ◽

Fumio Hirata

Keyword(s):

Free Energy ◽

Protein Structure ◽

Structure Function ◽

Annual Meeting ◽

Binding Free Energy ◽

Factor Xa ◽

Drug Candidates ◽

2P034 High-speed AFM observation of structure and function of MukB(01B. Protein: Structure & Function,Poster,The 52nd Annual Meeting of the Biophysical Society of Japan(BSJ2014))

Seibutsu Butsuri ◽

10.2142/biophys.54.s200_4 ◽

2014 ◽

Vol 54 (supplement1-2) ◽

pp. S200

Author(s):

Kenta Yagi ◽

Koichi Yano ◽

Noriyuki Kodera ◽

Hironori Niki ◽

Toshio Ando

Keyword(s):

Protein Structure ◽

Structure Function ◽

Annual Meeting ◽

High Speed ◽

Structure And Function ◽

Biophysical Society ◽

And Function ◽

Afm Observation