High-performance QM/MM Enhanced Sampling Molecular Dynamics Simulations with GENESIS SPDYN and QSimulate-QM.

Yagi K, Gunst K, Shiozaki T, Sugita Y

DOI: 10.1021/acs.jctc.5c00163
Published: 2025 Apr 22
Container: Journal of chemical theory and computation
Publisher: Not recorded
Open access: yes

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Cite this work

BibTeX

@article{allodium:10.1021/acs.jctc.5c00163,
  title = {High-performance QM/MM Enhanced Sampling Molecular Dynamics Simulations with GENESIS SPDYN and QSimulate-QM.},
  author = {Yagi K and Gunst K and Shiozaki T and Sugita Y},
  year = {2025},
  journal = {Journal of chemical theory and computation},
  doi = {10.1021/acs.jctc.5c00163},
  url = {https://doi.org/10.1021/acs.jctc.5c00163}
}

RIS

TY  - JOUR
TI  - High-performance QM/MM Enhanced Sampling Molecular Dynamics Simulations with GENESIS SPDYN and QSimulate-QM.
AU  - Yagi K
AU  - Gunst K
AU  - Shiozaki T
AU  - Sugita Y
PY  - 2025
JO  - Journal of chemical theory and computation
DO  - 10.1021/acs.jctc.5c00163
UR  - https://doi.org/10.1021/acs.jctc.5c00163
ER  -

APA

K, Y., K, G., T, S., & Y, S. (2025). High-performance QM/MM Enhanced Sampling Molecular Dynamics Simulations with GENESIS SPDYN and QSimulate-QM.. Journal of chemical theory and computation. https://doi.org/10.1021/acs.jctc.5c00163

Source records

pubmed · retrieved 2026-09-26T03:02:17.757Z