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The Journal of Chemical Physics
|
November 10, 2020
Erratum: "Edge expansion parallel cascade selection molecular dynamics simulation for investigating large-amplitude collective motions of proteins" [J. Chem. Phys. 152, 225101 (2020)]
Kenichiro Takaba, Duy Phuoc Tran, Akio Kitao
The Journal of Chemical Physics
|
June 15, 2020
Edge expansion parallel cascade selection molecular dynamics simulation for investigating large-amplitude collective motions of proteins
Kenichiro Takaba, Duy Phuoc Tran, Akio Kitao
Biorxiv : the Preprint Server for Biology
|
June 10, 2024
DrugGym: A testbed for the economics of autonomous drug discovery
Michael Retchin, Yuanqing Wang, Kenichiro Takaba, et al.
The Journal of Physical Chemistry. A
|
May 8, 2024
EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment
Yuanqing Wang, Iván Pulido, Kenichiro Takaba, et al.
Journal of Medicinal Chemistry
|
June 20, 2020
Discovery of 4,6- and 5,7-Disubstituted Isoquinoline Derivatives as a Novel Class of Protein Kinase C ζ Inhibitors with Fragment-Merging Strategy
Masakazu Atobe, Takayuki Serizawa, Natsumi Yamakawa, et al.
Chemical Science
|
November 9, 2022
End-to-end differentiable construction of molecular mechanics force fields
Yuanqing Wang, Josh Fass, Benjamin Kaminow, et al.
Journal of Computational Chemistry
|
June 9, 2022
Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy
Kenichiro Takaba, Chiduru Watanabe, Atsushi Tokuhisa, et al.
Journal of Chemical Information and Modeling
|
January 29, 2021
FMODB: The World's First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method
Daisuke Takaya, Chiduru Watanabe, Shunpei Nagase, et al.
Chemical Science
|
August 16, 2024
Machine-learned molecular mechanics force fields from large-scale quantum chemical data
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, et al.
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of 1
Search research articles
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Showing results (1-10 of 9) with videos related to
Sort By:
Page
of 1
The Journal of Chemical Physics
|
November 10, 2020
Erratum: "Edge expansion parallel cascade selection molecular dynamics simulation for investigating large-amplitude collective motions of proteins" [J. Chem. Phys. 152, 225101 (2020)]
Kenichiro Takaba, Duy Phuoc Tran, Akio Kitao
The Journal of Chemical Physics
|
June 15, 2020
Edge expansion parallel cascade selection molecular dynamics simulation for investigating large-amplitude collective motions of proteins
Kenichiro Takaba, Duy Phuoc Tran, Akio Kitao
Biorxiv : the Preprint Server for Biology
|
June 10, 2024
DrugGym: A testbed for the economics of autonomous drug discovery
Michael Retchin, Yuanqing Wang, Kenichiro Takaba, et al.
The Journal of Physical Chemistry. A
|
May 8, 2024
EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment
Yuanqing Wang, Iván Pulido, Kenichiro Takaba, et al.
Journal of Medicinal Chemistry
|
June 20, 2020
Discovery of 4,6- and 5,7-Disubstituted Isoquinoline Derivatives as a Novel Class of Protein Kinase C ζ Inhibitors with Fragment-Merging Strategy
Masakazu Atobe, Takayuki Serizawa, Natsumi Yamakawa, et al.
Chemical Science
|
November 9, 2022
End-to-end differentiable construction of molecular mechanics force fields
Yuanqing Wang, Josh Fass, Benjamin Kaminow, et al.
Journal of Computational Chemistry
|
June 9, 2022
Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy
Kenichiro Takaba, Chiduru Watanabe, Atsushi Tokuhisa, et al.
Journal of Chemical Information and Modeling
|
January 29, 2021
FMODB: The World's First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method
Daisuke Takaya, Chiduru Watanabe, Shunpei Nagase, et al.
Chemical Science
|
August 16, 2024
Machine-learned molecular mechanics force fields from large-scale quantum chemical data
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, et al.
Page
of 1