Jason Swails
Io Therapeutics (United States)(US)
Publications by Year
Research Areas
Protein Structure and Dynamics, DNA and Nucleic Acid Chemistry, Enzyme Structure and Function, Spectroscopy and Quantum Chemical Studies, Machine Learning in Materials Science
Most-Cited Works
- → MMPBSA.py: An Efficient Program for End-State Free Energy Calculations(2012)4,332 cited
- → CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field(2015)4,143 cited
- → OpenMM 7: Rapid development of high performance algorithms for molecular dynamics(2017)2,676 cited
- → MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories(2015)2,472 cited
- → AmberTools(2023)1,636 cited
- → OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials(2023)380 cited
- → Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset(2016)372 cited
- → Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation(2014)288 cited
- Amber 2021: Reference Manual(2021)