Testing for physical validity in molecular simulations

por Merz, Pascal T., Shirts, Michael R.
Publicado 2018

Using physical property surrogate models to perform accelerated multi-fidelity optimization of force field parameters

por Madin, Owen C., Shirts, Michael R.
Publicado 2023

Coiled-coil domains are sufficient to drive liquid-liquid phase separation of proteins in molecular models

por Ramirez, Dominique A., Hough, Loren E., Shirts, Michael R.
Publicado 2023

Modeling of Arylamide Helix Mimetics in the p53 Peptide Binding Site of hDM2 Suggests Parallel and Anti-Parallel Conformations Are Both Stable

por Fuller, Jonathan C., Jackson, Richard M., Edwards, Thomas A., Wilson, Andrew J., Shirts, Michael R.
Publicado 2012

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

Probing Carbohydrate Product Expulsion from a Processive Cellulase with Multiple Absolute Binding Free Energy Methods

por Bu, Lintao, Beckham, Gregg T., Shirts, Michael R., Nimlos, Mark R., Adney, William S., Himmel, Michael E., Crowley, Michael F.
Publicado 2011

A biophysical rationale for the selective inhibition of PTP1B over TCPTP by nonpolar terpenoids

por Friedman, Anika J., Padgette, Hannah M., Kramer, Levi, Liechty, Evan T., Donovan, Gregory W., Fox, Jerome M., Shirts, Michael R.
Publicado 2023

Programmable de novo designed coiled coil-mediated phase separation in mammalian cells

por Ramšak, Maruša, Ramirez, Dominique A., Hough, Loren E., Shirts, Michael R., Vidmar, Sara, Eleršič Filipič, Kristina, Anderluh, Gregor, Jerala, Roman
Publicado 2023

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