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The last 5 uploaded publications
Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning
D. J. A. Cole, Jonah Z. Vilseck, Julian Tirado‐Rives, M. C. Payne, William L. Jorgensen (2016). Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning. Journal of Chemical Theory and Computation, 12(5), pp. 2312-2323, DOI: 10.1021/acs.jctc.6b00027.
Article361 days agoMolecular dynamics and Monte Carlo simulations for protein–ligand binding and inhibitor design
D. J. A. Cole, Julian Tirado‐Rives, William L. Jorgensen (2014). Molecular dynamics and Monte Carlo simulations for protein–ligand binding and inhibitor design. Biochimica et Biophysica Acta (BBA) - General Subjects, 1850(5), pp. 966-971, DOI: 10.1016/j.bbagen.2014.08.018.
Article361 days agoEnhanced Monte Carlo Sampling through Replica Exchange with Solute Tempering
D. J. A. Cole, Julian Tirado‐Rives, William L. Jorgensen (2014). Enhanced Monte Carlo Sampling through Replica Exchange with Solute Tempering. Journal of Chemical Theory and Computation, 10(2), pp. 565-571, DOI: 10.1021/ct400989x.
Article361 days agoPolarized Protein-Specific Charges from Atoms-in-Molecule Electron Density Partitioning
Louis P. Lee, D. J. A. Cole, Chris‐Kriton Skylaris, William L. Jorgensen, M. C. Payne (2013). Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density Partitioning. Journal of Chemical Theory and Computation, 9(7), pp. 2981-2991, DOI: 10.1021/ct400279d.
Article361 days agoComputation of protein–ligand binding free energies using quantum mechanical bespoke force fields
D. J. A. Cole, Israel Cabeza de Vaca, William L. Jorgensen (2019). Computation of protein–ligand binding free energies using quantum mechanical bespoke force fields. MedChemComm, 10(7), pp. 1116-1120, DOI: 10.1039/c9md00017h.
Article361 days ago