A transferable double exponential potential for condensed phase simulations of small molecules

por Horton, Joshua T., Boothroyd, Simon, Behara, Pavan Kumar, Mobley, David L., Cole, Daniel J.
Publicado 2023

physical_validation: A Python package to assess the physical validity of molecular simulation results

por Merz, Pascal T., Hsu, Wei-Tse, Thompson, Matt W., Boothroyd, Simon, Walker, Chris C., Shirts, Michael R.
Publicado 2022

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale

por Horton, Joshua T., Boothroyd, Simon, Wagner, Jeffrey, Mitchell, Joshua A., Gokey, Trevor, Dotson, David L., Behara, Pavan Kumar, Ramaswamy, Venkata Krishnan, Mackey, Mark, Chodera, John D., Anwar, Jamshed, Mobley, David L., Cole, Daniel J.
Publicado 2022

Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field

por Boothroyd, Simon, Behara, Pavan Kumar, Madin, Owen C., Hahn, David F., Jang, Hyesu, Gapsys, Vytautas, Wagner, Jeffrey R., Horton, Joshua T., Dotson, David L., Thompson, Matthew W., Maat, Jessica, Gokey, Trevor, Wang, Lee-Ping, Cole, Daniel J., Gilson, Michael K., Chodera, John D., Bayly, Christopher I., Shirts, Michael R., Mobley, David L.
Publicado 2023