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Takaba, Kenichiro
28  Ergebnisse:
Personensuche X
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1

Machine-learned molecular mechanics force fields from large..:

Takaba, Kenichiro ; Friedman, Anika ; Cavender, Chapin...
Chemical Science.  , 2024
Link: https://doi.org/10.1039/..
 
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2

EspalomaCharge: Machine Learning-Enabled Ultrafast Partial ..:

Wang, Yuanqing ; Pulido, Iván ; Takaba, Kenichiro...
The Journal of Physical Chemistry A.  128 (2024)  20 - p. 4160-4167 , 2024
Link: https://doi.org/10.1021/..
 
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3

Protein–ligand binding affinity prediction of cyclin‐depend..:

Takaba, Kenichiro ; Watanabe, Chiduru ; Tokuhisa, Atsushi...
Journal of Computational Chemistry.  43 (2022)  20 - p. 1362-1371 , 2022
Link: https://doi.org/10.1002/..
 
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4

End-to-end differentiable construction of molecular mechani..:

Wang, Yuanqing ; Fass, Josh ; Kaminow, Benjamin...
Chemical Science.  13 (2022)  41 - p. 12016-12033 , 2022
Link: https://doi.org/10.1039/..
 
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5

FMODB: The World's First Database of Quantum Mechanical Cal..:

Takaya, Daisuke ; Watanabe, Chiduru ; Nagase, Shunpei...
Journal of Chemical Information and Modeling.  61 (2021)  2 - p. 777-794 , 2021
Link: https://doi.org/10.1021/..
 
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6

FMO Drug Design Consortium:

, In: Recent Advances of the Fragment Molecular Orbital Method,
Fukuzawa, Kaori ; Tanaka, Shigenori ; Yagi, Yoichiro... - p. 127-181 , 2021
Link: https://doi.org/10.1007/..
 
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7

Application of FMO for Protein–ligand Binding Affinity Pred..:

, In: Recent Advances of the Fragment Molecular Orbital Method,
Takaba, Kenichiro - p. 281-294 , 2021
Link: https://doi.org/10.1007/..
 
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8

Discovery of 4,6- and 5,7-Disubstituted Isoquinoline Deriva..:

Atobe, Masakazu ; Serizawa, Takayuki ; Yamakawa, Natsumi...
Journal of Medicinal Chemistry.  63 (2020)  13 - p. 7143-7162 , 2020
Link: https://doi.org/10.1021/..
 
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9

Edge expansion parallel cascade selection molecular dynamic..:

Takaba, Kenichiro ; Tran, Duy Phuoc ; Kitao, Akio
The Journal of Chemical Physics.  152 (2020)  22 - p. , 2020
Link: https://doi.org/10.1063/..
 
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10

Erratum: "Edge expansion parallel cascade selection molecul..:

Takaba, Kenichiro ; Tran, Duy Phuoc ; Kitao, Akio
The Journal of Chemical Physics.  153 (2020)  17 - p. 179902 , 2020
Link: https://doi.org/10.1063/..
 
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11

Simple Method of Confirming Wet Environment for Soft X-ray ..:

Takaba, Kenichiro ; Hoshino, Masato ; Aoki, Sadao
Japanese Journal of Applied Physics.  51 (2012)  9R - p. 092401 , 2012
Link: https://doi.org/10.7567/..
 
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12

Simple Method of Confirming Wet Environment for Soft X-ray ..:

Takaba, Kenichiro ; Hoshino, Masato ; Aoki, Sadao
Japanese Journal of Applied Physics.  51 (2012)  9R - p. 092401 , 2012
Link: https://doi.org/10.1143/..
 
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13

EspalomaCharge: Machine learning-enabled ultra-fast partial..:

Wang, Yuanqing ; Pulido, Iván ; Takaba, Kenichiro...
http://arxiv.org/abs/2302.06758.  , 2023
Link: http://arxiv.org/abs/230..
 
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14

Machine-learned molecular mechanics force field for the sim..:

Takaba, Kenichiro ; Pulido, Iván ; Behara, Pavan Kumar...
http://arxiv.org/abs/2307.07085.  , 2023
Link: http://arxiv.org/abs/230..
 
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15

End-to-end differentiable construction of molecular mechani..:

Wang, Yuanqing ; Fass, Josh ; Kaminow, Benjamin...
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9600499/.  , 2022
Link: http://www.ncbi.nlm.nih...
 
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