Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Duarte Ramos Matos, Guilherme"'
Publikováno v:
Journal of Chemical Information & Modeling; 9/25/2023, Vol. 63 Issue 18, p5803-5822, 20p
Publikováno v:
Duarte Ramos Matos, Guilherme. (2018). Free Energy Calculations in Action: Theory, Applications and Challenges of Solvation Free Energies. UC Irvine: Chemistry. Retrieved from: http://www.escholarship.org/uc/item/1tr0c2p0
Free energy calculations play an essential role in the study of physical transformations and chemical reactions. Within the universe of free energy calculation applications, solvation free energies (Gsolv) have a leading role: they are easy to calcul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______325::8ee79364a967425c06f5c5ea8a2f37b2
http://www.escholarship.org/uc/item/1tr0c2p0
http://www.escholarship.org/uc/item/1tr0c2p0
Publikováno v:
Duarte Ramos Matos, Guilherme; & Mobley, David L. (2017). Supporting files: Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database. UC Irvine: Department of Pharmaceutical Sciences, UCI. Retrieved from: http://www.escholarship.org/uc/item/30c9r5qj
This provides input files, results, and raw energy data associated with the v0.5 update of the FreeSolv database of hydration free energies.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______325::a7b17c36e413d3eba14b97835f0f8c10
http://www.escholarship.org/uc/item/30c9r5qj
http://www.escholarship.org/uc/item/30c9r5qj
Publikováno v:
Journal of Chemical Theory & Computation; May2019, Vol. 15 Issue 5, p3066-3074, 9p
Autor:
Duarte Ramos Matos, Guilherme, Kyu, Daisy Y., Loeffler, Hannes H., Chodera, John D., Shirts, Michael R., Mobley, David L.
Publikováno v:
Journal of Chemical & Engineering Data; May2017, Vol. 62 Issue 5, p1559-1569, 11p
Autor:
Loeffler, Hannes H., Bosisio, Stefano, Duarte Ramos Matos, Guilherme, Suh, Donghyuk, Roux, Benoit, Mobley, David L., Michel, Julien
Publikováno v:
Journal of Chemical Theory and Computation; September 2018, Vol. 14 Issue: 11 p5567-5582, 16p
Autor:
Azevedo Rios Silva, Felipe, Araújo Sales, Maria José, Ghoul, Mohamed, Chebil, Latifa, Duarte Ramos Matos, Guilherme, Maia, Elaine Rose
Publikováno v:
MRS Communications; June 2018, Vol. 8 Issue: 2 p266-274, 9p
Publikováno v:
Duarte Ramos Matos, Guilherme; Calabrò, Gaetano; & Mobley, David L. (2019). Infinite Dilution Activity Coefficients as Constraints for Force Field Parametrization and Method Development.. Journal of chemical theory and computation. doi: 10.1021/acs.jctc.8b01029. UC Office of the President: Research Grants Program Office (RGPO). Retrieved from: http://www.escholarship.org/uc/item/3z62h3j0
Molecular simulations see widespread use in calculating various physical properties of interest, with a key goal being predictive molecular design. These simulations, including molecular dynamics (MD) simulations, begin with a underlying energy model
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::666972367d4dc47f107e2c5ea2b916bb
https://doi.org/10.26434/chemrxiv.7199786
https://doi.org/10.26434/chemrxiv.7199786