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PreprintLicence not statedChemRxiv

Runtime-steered ultrashort molecular dynamics enables million-pose protein–ligand screening

  • Natsuki Kanazawa1,2
  • Junta Asano3
  • Mitsugu Araki1,2
  • Shingo Okuno4
  • Takao Otsuka1,2
  • Yuta Isaka5
  • Hiroaki Iwata1,2
  • Shuntaro Chiba6
  • Yenni Ng7,8,2
  • Yukiko Muramoto7,8,2
  • Chiho Onishi7
  • Kiyoshi Takemura6
9 more authors
  • Biao Ma5
  • Takashi Katoh4
  • Kei Terayama9
  • Norihito Arichi3
  • Hiroaki Ohno3
  • Takeshi Noda7,8,2
  • Motonari Uesugi10,11,12,2
  • Shigeyuki Matsumoto1,2
  • Yasushi Okuno1,2,5
12 affiliations
  1. 1Graduate School of Medicine
  2. 2Kyoto University
  3. 3Graduate School of Pharmaceutical Sciences, Kyoto University, 46-29 Yoshida-Shimoadachi-cho, Sakyo-ku, Kyoto, Japan, 606-8501
  4. 4Fujitsu Ltd., 4-1-1, Kamikodanaka, Nakahara-ku, Kanagawa, Japan, 211-8588
  5. 5RIKEN Center for Computational Science, 7-1-26 Minatojima-minamimachi, Chuo-ku, Kobe, Hyogo, Japan, 650-0047
  6. 6HPC- and AI-Driven Drug Development Platform Division, RIKEN Center for Computational Science, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa, Japan, 230-0045
  7. 7Institute for Life and Medical Sciences, Kyoto University, 53 Shogoin-Kawaharacho, Sakyo-ku, Kyoto, Japan, 606-8507
  8. 8Graduate School of Biostudies
  9. 9Graduate School of Medical Life Science, Yokohama City University, 1-7-29, Suehiro-cho, Tsurumi-ku, Kanagawa, Japan, 230-0045
  10. 10Division of Biochemistry
  11. 11Institute for Chemical Research, Kyoto University
  12. 12Institute for Integrated Cell-Material Sciences (WPI-iCeMS
Open at sourceDOICite

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Cite

BibTeXRIS
BibTeX
@misc{kanazawa2026runtimesteered,
  title = {{Runtime-steered ultrashort molecular dynamics enables million-pose protein–ligand screening}},
  author = {Natsuki Kanazawa and Junta Asano and Mitsugu Araki and Shingo Okuno and Takao Otsuka and Yuta Isaka and Hiroaki Iwata and Shuntaro Chiba and Yenni Ng and Yukiko Muramoto and Chiho Onishi and Kiyoshi Takemura and Biao Ma and Takashi Katoh and Kei Terayama and Norihito Arichi and Hiroaki Ohno and Takeshi Noda and Motonari Uesugi and Shigeyuki Matsumoto and Yasushi Okuno},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15006352/v2},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15006352/v2},
}
RIS
TY  - UNPB
TI  - Runtime-steered ultrashort molecular dynamics enables million-pose protein–ligand screening
AU  - Natsuki Kanazawa
AU  - Junta Asano
AU  - Mitsugu Araki
AU  - Shingo Okuno
AU  - Takao Otsuka
AU  - Yuta Isaka
AU  - Hiroaki Iwata
AU  - Shuntaro Chiba
AU  - Yenni Ng
AU  - Yukiko Muramoto
AU  - Chiho Onishi
AU  - Kiyoshi Takemura
AU  - Biao Ma
AU  - Takashi Katoh
AU  - Kei Terayama
AU  - Norihito Arichi
AU  - Hiroaki Ohno
AU  - Takeshi Noda
AU  - Motonari Uesugi
AU  - Shigeyuki Matsumoto
AU  - Yasushi Okuno
PY  - 2026
DA  - 2026/09/04
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15006352/v2
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15006352/v2
ER  -