289 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Cresset (United Kingdom)GB1 paper
- Janssen (Belgium)BE1 paper
- Kettering UniversityUS1 paper
- Memorial Sloan Kettering Cancer CenterUS1 paper
- Molecular Sciences Software InstituteUS1 paper
- National Institutes of HealthUS1 paper
- Tri-Institutional PhD Program in Chemical BiologyUS1 paper
- University of California, IrvineUS1 paper
- University of Colorado BoulderUS1 paper
3 papers
Best Practices for Alchemical Free Energy Calculations
Antonia S. J. S. Mey, Bryce Allen, Hannah E. Bruce Macdonald +11
Alchemical free energy calculations are a useful tool for predicting free energy differences associated with the transfer of molecules from one environment to another. The hallmark…
Optimal measurement network of pairwise differences
Huafeng Xu
When both the difference between two quantities and their individual values can be measured or computational predicted, multiple quantities can be determined from the measurements…
Molecular simulations minimally restrained by experimental data
Huafeng Xu
One popular approach to incorporating experimental data into molecular simulations is to restrain the ensemble average of observables to their experimental values. Here I derive eq…