Daniel R. Roe, Ph. D.
|2016-||NHLBI||National Institues of Health|
Area:molecular dynamics, data analysis, enhanced sampling, implicit solvent models
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|Chen L, Cruz A, Roe DR, et al. (2021) Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory. Journal of Chemical Theory and Computation|
|Roe DR, Cheatham TE. (2018) Parallelization of CPPTRAJ enables large scale analysis of molecular dynamics trajectory data. Journal of Computational Chemistry. 39: 2110-2117|
|Hayatshahi HS, Roe DR, Galindo-Murillo R, et al. (2016) Computational Assessment of Potassium and Magnesium Ion Binding to a Buried Pocket in the GTPase-Associating Center RNA. The Journal of Physical Chemistry. B|
|Hao Y, Pierce E, Roe D, et al. (2016) Molecular basis for the broad substrate selectivity of a peptide prenyltransferase. Proceedings of the National Academy of Sciences of the United States of America|
|Heidari Z, Roe DR, Galindo-Murillo R, et al. (2016) Using Wavelet Analysis to Assist in Identification of Significant Events in Molecular Dynamics Simulations. Journal of Chemical Information and Modeling|
|Thibault JC, Roe DR, Eilbeck K, et al. (2015) Development of an informatics infrastructure for data exchange of biomolecular simulations: Architecture, data models and ontology. Sar and Qsar in Environmental Research. 26: 577-93|
|Bergonzo C, Henriksen NM, Roe DR, et al. (2015) Highly sampled tetranucleotide and tetraloop motifs enable evaluation of common RNA force fields. Rna (New York, N.Y.). 21: 1578-90|
|Galindo-Murillo R, Roe DR, Cheatham TE. (2015) Convergence and reproducibility in molecular dynamics simulations of the DNA duplex d(GCACGAACGAACGAACGC). Biochimica Et Biophysica Acta. 1850: 1041-58|
|Cheatham TE, Roe DR. (2015) The impact of heterogeneous computing on workflows for biomolecular simulation and analysis Computing in Science and Engineering. 17: 30-39|
|Galindo-Murillo R, Roe DR, Cheatham TE. (2014) On the absence of intrahelical DNA dynamics on the μs to ms timescale. Nature Communications. 5: 5152|