SAMPL6: calculation of macroscopic pK(a) values from ab initio quantum mechanical free energies.

Selwa E, Kenney IM, Beckstein O, Iorga BI

DOI: 10.1007/s10822-018-0138-6
Published: 2018 Oct
Container: Journal of computer-aided molecular design
Publisher: Not recorded
Open access: yes

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Cite this work

BibTeX

@article{allodium:10.1007/s10822-018-0138-6,
  title = {SAMPL6: calculation of macroscopic pK(a) values from ab initio quantum mechanical free energies.},
  author = {Selwa E and Kenney IM and Beckstein O and Iorga BI},
  year = {2018},
  journal = {Journal of computer-aided molecular design},
  doi = {10.1007/s10822-018-0138-6},
  url = {https://doi.org/10.1007/s10822-018-0138-6}
}

RIS

TY  - JOUR
TI  - SAMPL6: calculation of macroscopic pK(a) values from ab initio quantum mechanical free energies.
AU  - Selwa E
AU  - Kenney IM
AU  - Beckstein O
AU  - Iorga BI
PY  - 2018
JO  - Journal of computer-aided molecular design
DO  - 10.1007/s10822-018-0138-6
UR  - https://doi.org/10.1007/s10822-018-0138-6
ER  -

APA

E, S., IM, K., O, B., & BI, I. (2018). SAMPL6: calculation of macroscopic pK(a) values from ab initio quantum mechanical free energies.. Journal of computer-aided molecular design. https://doi.org/10.1007/s10822-018-0138-6

Source records

pubmed · retrieved 2026-11-10T14:08:23.989Z