2 papers
physics.chem-ph2021
A Polarizable Water Potential Derived from a Model Electron Density
Joshua A. Rackers, Roseane R. Silva, Zhi Wang +1
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field…
q-bio.BM2018
Choice of adaptive sampling strategy impacts state discovery, transition probabilities, and the apparent mechanism of conformational changes
Maxwell I. Zimmerman, Justin R. Porter, Xianqiang Sun +2
Interest in equilibrium-based sampling methods has grown with recent advances in computational hardware and Markov state modeling (MSM) methods, yet outstanding questions remain th…