Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Spencer J. Sabatino"'
Publikováno v:
Journal of Computer-Aided Molecular Design. 36:687-705
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::219361713080d17fe4d1a8a4b1cb2d79
https://doi.org/10.1007/s10822-022-00474-1
https://doi.org/10.1007/s10822-022-00474-1
Autor:
Andrew S. Paluch, Spencer J. Sabatino
Publikováno v:
Journal of Computer-Aided Molecular Design. 35:1009-1024
Blind predictions of octanol/water partition coefficients at 298.15 K for 22 drug-like compounds were made for the SAMPL7 challenge. The octanol/water partition coefficients were predicted using solvation free energies computed using molecular dynami
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::19c94158d666a85172ffcc1d90f47407
https://doi.org/10.1007/s10822-021-00415-4
https://doi.org/10.1007/s10822-021-00415-4
Publikováno v:
Journal of computer-aided molecular design. 36(9)
Blind predictions of octanol/water partition coefficients and pKa at 298.15 K for 22 drug-like compounds were made for the SAMPL7 challenge. Octanol/water partition coefficients were predicted from solvation free energies computed using electronic st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::2f749755d96589948375cc94dd9bf7ef
https://pubmed.ncbi.nlm.nih.gov/36117236
https://pubmed.ncbi.nlm.nih.gov/36117236
Autor:
Spencer J. Sabatino, Andrew Paluch
Blind predictions of octanol/water partition coefficients at 298 K for 22 drug-like compounds were made for the SAMPL7 challenge. The octanol/water partition coefficients were predicted using solvation free energies computed using molecular dynamics
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::01528826fa6ce1c84708a4a18643ac7e
https://doi.org/10.26434/chemrxiv.14529861
https://doi.org/10.26434/chemrxiv.14529861
Autor:
Griffin V. Margulis, Alexa J. Schmidt, Justin D. Heintz, Cole B. Uzat, Andrew S. Paluch, Spencer J. Sabatino, Sydnee N. Roese
Publikováno v:
Processes, Vol 8, Iss 623, p 623 (2020)
Processes
Volume 8
Issue 5
Processes
Volume 8
Issue 5
The SMx (x = 12, 8, or D) universal solvent models are implicit solvent models which using electronic structure calculations can compute solvation free energies at 298.15 K. While solvation free energy is an important thermophysical property, within
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cecfff2bf4473f4ed7f05f26fbbb28fe
https://doi.org/10.26434/chemrxiv.12104058.v2
https://doi.org/10.26434/chemrxiv.12104058.v2