Publication list:

A list of Mobley lab publications can be found at Google Scholar. To reduce administrative burden, we don’t maintain a separate publication list.

Pre-publication resources:

We typically preprint all of our papers on chemRxiv or biorXiv, except when outside collaborations prohibit this, so consult those (and the Google Scholar link above) for preprints.

Talks, posters, and other resources (like code) are often available via Zenodo. Of particular interest see:

• The SAMPL Challenges Zenodo community
• The Open Force Field Zenodo community

Historical publication-related resources:

Data sets

• We compiled an extensive experimental dataset of hydration free energies which is relatively popular (DOI). The Supporting Info connected with the paper has the dataset, but we also have the mol2 files with partial charges and the parameter and coordinate files. Of course, our FreeSolv database has a more up-to-date dataset. On the same dataset, we also did a large number of hydration free energy calculations in implicit solvent (DOI) using molecular simulations. The test set is available, as is the set of stored AMBER trajectories for the molecules.

Supporting files from publications

• S. Liu and D. L. Mobley, “Is ring breaking feasible in relative binding free energy calculations?”, in J. Chem. Inf. Model. 55(4):727-735 (2015). Supporting trajectory files

Videos

• G. J. Rocklin, D. L. Mobley, K. A. Dill, and P. H. Hünenberger, “Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for finite-size effects”, in J. Chem. Phys. 139(18):184103 (2013). (DOI). (A talk on the charge correction topic is available on YouTube; it was given to the Gilson and Shen groups by Gabe Rocklin).