Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Sadra Kashefolgheta"'
Autor:
Yan M. H. Gonçalves, Sadra Kashefolgheta, Marina P. Oliveira, Philippe H. Hünenberger, Bruno A. C. Horta
Publikováno v:
Journal of Computational Chemistry, 43 (9)
The calibration of torsional interaction terms by fitting relative gas-phase conformational energies against their quantum-mechanical values is a common procedure in force-field development. However, much less attention has been paid to the optimizat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::783c6379ee9ce640fdf332a37e97e5d5
https://doi.org/10.1002/jcc.26819
https://doi.org/10.1002/jcc.26819
Publikováno v:
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, 23 (23)
Physical Chemistry Chemical Physics, 23 (23)
Experimental solvation free energies are nowadays commonly included as target properties in the validation of condensed-phase force fields, sometimes even in their calibration. In a previous article [Kashefolghetaet al.,J. Chem. Theory. Comput., 2020
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4b82fe9f04c64794418f63fbbde5554a
Autor:
William E. Acree, Sadra Kashefolgheta, Salomé R. Rieder, Philippe H. Hünenberger, Marina P. Oliveira, Bruno A. C. Horta
Publikováno v:
Journal of Chemical Theory and Computation, 16 (12)
Experimental solvation free energies are nowadays commonly included as target properties in the validation and sometimes even in the calibration of condensed-phase force fields. However, this is often done in a nonsystematic fashion, by considering a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7435bd467dee7137e2d980ca10b2bb84
https://pubmed.ncbi.nlm.nih.gov/33147017
https://pubmed.ncbi.nlm.nih.gov/33147017
Autor:
Ana Vila Verde, Sadra Kashefolgheta
Publikováno v:
Physical Chemistry Chemical Physics
We present a set of Lennard-Jones parameters for classical, all-atom models of acetate and various alkylated and non-alkylated forms of sulfate, sulfonate and phosphate ions, optimized to reproduce their interactions with water and with the physiolog
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8a4bbb8f83d89d5ce5ec9f77d272bf73
https://hdl.handle.net/11858/00-001M-0000-002D-A303-D11858/00-001M-0000-002D-E54D-821.11116/0000-0002-9D6A-7
https://hdl.handle.net/11858/00-001M-0000-002D-A303-D11858/00-001M-0000-002D-E54D-821.11116/0000-0002-9D6A-7
Autor:
Daniel Roston, James E. Eilers, Sadra Kashefolgheta, Mortezaali Razzaghi, Yun Lu, Blake A. Hammann
Publikováno v:
The Journal of Organic Chemistry
We recently reported abnormal secondary deuterium kinetic isotope effects (2° KIEs) for hydride transfer reactions from alcohols to carbocations in acetonitrile (Chem. Comm. 2012, 48, 11337). Experimental 2° KIE values were found to be inflated on
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b5006d0d7765dc1e3531c43aa3ac705
http://europepmc.org/articles/PMC3985929
http://europepmc.org/articles/PMC3985929
Autor:
Sadra Kashefolgheta, Ana Vila Verde
Publikováno v:
Physical Chemistry Chemical Physics. 20:28346-28347
Correction for ‘Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions’ by Sadra Kashefolgheta et al., Phys. Chem. Chem. Phys., 2017, 19, 20593–20607.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a5660638a28d5e36faf390ed8501a8fe
https://doi.org/10.1039/c8cp91863e
https://doi.org/10.1039/c8cp91863e
Autor:
Benjamin E. Wilson, Andreas Stein, Philippe Bühlmann, Sadra Kashefolgheta, Maral P. S. Mousavi, Siyao He, Evan L. Anderson
Publikováno v:
ACS Applied Materials and Interfaces
Key parameters that influence the specific energy of electrochemical double-layer capacitors (EDLCs) are the double-layer capacitance and the operating potential of the cell. The operating potential of the cell is generally limited by the electrochem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b3e82ade713f717c00e611a412e0f6a
https://pubmed.ncbi.nlm.nih.gov/26771378
https://pubmed.ncbi.nlm.nih.gov/26771378
Publikováno v:
The Journal of Physical Chemistry A
We recently reported a study of the steric effect on the 1° isotope dependence of 2° KIEs for several hydride-transfer reactions in solution (J. Am. Chem. Soc. 2015, 137, 6653). The unusual 2° KIEs decrease as the 1° isotope changes from H to D,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::62e4305d710e36b9796d5abaaac724e6
https://hdl.handle.net/11858/00-001M-0000-002B-1CEE-C11858/00-001M-0000-002D-BDFA-111858/00-001M-0000-002A-D9DF-611858/00-001M-0000-002B-1CEF-A
https://hdl.handle.net/11858/00-001M-0000-002B-1CEE-C11858/00-001M-0000-002D-BDFA-111858/00-001M-0000-002A-D9DF-611858/00-001M-0000-002B-1CEF-A
Publikováno v:
Chemical communications (Cambridge, England). 48(92)
The secondary kinetic isotope effects for the hydride transfer reactions from aliphatic alcohols to two carbocations (NAD(+) models) in acetonitrile were determined. The results suggest that the hydride transfer takes place by tunneling and that the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b40725737e16fdeab0b1f10b61fcf43
https://pubmed.ncbi.nlm.nih.gov/23082319
https://pubmed.ncbi.nlm.nih.gov/23082319