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Takaba, Kenichiro
28
results:
Search for persons
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Format
Online (28)
Mediatypes
Articles (Online) (16)
Bookchapter (Online) (2)
OpenAccess-fulltext (10)
Languages
english (18)
german (1)
Sorted by: Relevance
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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/..
?
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/..
?
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/..
?
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/..
?
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/..
?
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/..
?
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/..
?
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/..
?
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/..
?
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/..
?
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/..
?
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/..
?
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..
?
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..
?
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...
1-15