Search Results - "Madin, Owen C"

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

“…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,…”
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Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models by Madin, Owen C, Boothroyd, Simon, Messerly, Richard A, Fass, Josh, Chodera, John D, Shirts, Michael R

“…A high level of physical detail in a molecular model improves its ability to perform high accuracy simulations but can also significantly affect its complexity…”
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Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties by Boothroyd, Simon, Madin, Owen C., Mobley, David L., Wang, Lee-Ping, Chodera, John D., Shirts, Michael R.

“…Developing a sufficiently accurate classical force field representation of molecules is key to realizing the full potential of molecular simulations as a route…”
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Using physical property surrogate models to perform accelerated multi-fidelity optimization of force field parameters by Madin, Owen C, Shirts, Michael R

“…Accurate representations of van der Waals dispersion-repulsion interactions play an important role in high-quality molecular dynamics simulations. Training the…”
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Bayesian inference-driven model parameterization and model selection for 2CLJQ fluid models by Madin, Owen C., Boothroyd, Simon, Messerly, Richard A., Fass, Josh, Chodera, John D., Shirts, Michael R.

“…A high level of physical detail in a molecular model improves its ability to perform high accuracy simulations, but can also significantly affect its…”
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Bayesian inference-driven model parameterization and model selection for 2CLJQ fluid models by Madin, Owen C, Boothroyd, Simon, Messerly, Richard A, Chodera, John D, Fass, Josh, Shirts, Michael R

“…A high level of physical detail in a molecular model improves its ability to perform high accuracy simulations, but can also significantly affect its…”
Get full text