Daniel R. Roe, Ph. D.

2016- NHLBI National Institues of Health 
molecular dynamics, data analysis, enhanced sampling, implicit solvent models
"Daniel R. Roe"
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Carlos Simmerling grad student 2001-2007 SUNY Stony Brook
 (Study of Biologically Relevant Phenomena Using Small Peptide 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
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