Research Focus

Former Employee. COMPUTATIONAL AND SYSTEMS BIOLOGY PROGRAM; Non-Stipend SKI

Recent additions – View all

1. Open Force Field Evaluator: An automated, efficient, and scalable framework for the estimation of physical properties from molecular simulation

   Journal Article

   Boothroyd, S.; Wang, L. P.; Mobley, D. L.; Chodera, J. D.; Shirts, M. R.
   Journal of Chemical Theory and Computation (2022)

   Fulltext@MSK | Save
2. Development and benchmarking of Open Force Field v1.0.0-the Parsley small-molecule force field

   Journal Article

   Qiu, Y.; Smith, D. G. A.; Boothroyd, S.; Jang, H.; Hahn, D. F.; Wagner, J.; Bannan, C. C.; Gokey, T.; Lim, V. T.; Stern, C. D.; more...
   Journal of Chemical Theory and Computation (2021)

   Fulltext@MSK | Save