Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Jessica Maat"'
Autor:
Simon Boothroyd, Pavan Kumar Behara, Owen C. Madin, David F. Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey R. Wagner, Joshua T. Horton, David L. Dotson, Matthew W. Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel J. Cole, Michael K. Gilson, John D. Chodera, Christopher I. Bayly, Michael R. Shirts, David L. Mobley
Publikováno v:
Journal of chemical theory and computation, vol 19, iss 11
We introduce the Open Force Field (OpenFF) 2.0.0 small molecule force field for drug-like molecules, code-named Sage, which builds upon our previous iteration, Parsley. OpenFF force fields are based on direct chemical perception, which generalizes ea
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb71789c7555db802bd690b7ec3bb1ad
https://escholarship.org/uc/item/35b7v1pz
https://escholarship.org/uc/item/35b7v1pz
Autor:
Simon Boothroyd, Pavan Kumar Behara, Owen Madin, David Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey Wagner, Joshua Horton, David Dotson, Matthew Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel Cole, Michael Gilson, John Chodera, Christopher Bayly, Michael Shirts, David Mobley
We introduce the Open Force Field (OpenFF) 2.0.0 small molecule force field for drug-like molecules, code-named Sage, which builds upon our previous iteration, Parsley. OpenFF force fields are based on direct chemical perception, which generalizes ea
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c0504fe14a152ad3e76dd45d1eae6f33
https://doi.org/10.26434/chemrxiv-2022-n2z1c
https://doi.org/10.26434/chemrxiv-2022-n2z1c
Autor:
David Dotson, John Chodera, David Mobley, Christopher Bayly, Jessica Maat, Daniel Smith, Chaya D. Stern
Accurate small molecule force fields are crucial for predicting thermodynamic and kinetic properties of drug-like molecules in biomolecular systems. Torsion parameters, in particular, are essential for determining conformational distribution of molec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b1ef336f8431e154550cd868b6ec54f5
https://doi.org/10.1101/2022.01.17.476653
https://doi.org/10.1101/2022.01.17.476653
Autor:
Sapana V. Shedge, Aleksey A. Kocherzhenko, Christine M. Isborn, Andreas F. Tillack, Jessica Maat, Lewis E. Johnson, Xochitl A. Sosa Vazquez, Jacob Wilmer
Publikováno v:
The Journal of Physical Chemistry C. 123:13818-13836
Excitonic interactions often significantly affect the optoelectronic properties of molecular materials. However, their role in determining the nonlinear optical response of organic electro-optic materials remains poorly understood. In this paper, we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2a82326e3051ab27d33adbdcb9cc45e2
https://doi.org/10.1021/acs.jpcc.8b12445
https://doi.org/10.1021/acs.jpcc.8b12445
Publikováno v:
Pediatrics and Neonatal Nursing: Open Access, 1(1)
This review is focusing on the experiences and needs of parents with infants within NICU regarding Kangaroo Care. Ten studies with qualitative designs were included. Kangaroo Care was overall experienced as positive; giving parents the opportunity to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1591485c15ac032519ad73617113d54b
https://hdl.handle.net/1874/332508
https://hdl.handle.net/1874/332508