65 citations · 65 across the 3 of their papers we have counts for
3 papers
A Partition Function Estimator
Ying-Chih Chiang, Frank Otto, Jonathan W. Essex
We propose a simple estimator that allows to calculate the absolute value of a system's partition function from a finite sampling of its canonical ensemble. The estimator utilizes…
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…
Relaxation Augmented Free Energy Perturbation
Ying-Chih Chiang, Livia B. Pártay, Guanglian Li +4
Inspired by the recent development on calculating the free energy change via a relaxation process [Nat. Phys. 14, 842 (2018)], we investigate the role of heat released in an irreve…