Daniel R. Roe, Ph. D.
Affiliations: | 2016- | NHLBI | National Institutes of Health, Bethesda, MD |
Area:
molecular dynamics, data analysis, enhanced sampling, implicit solvent modelsWebsite:
https://www.lobos.nih.gov/hpcs-droe.shtmlGoogle:
"Daniel R. Roe"Mean distance: (not calculated yet)
Parents
Sign in to add mentor| Carlos Simmerling | grad student | 2001-2007 | SUNY Stony Brook | |
| (Study of Biologically Relevant Phenomena Using Small Peptide Models) | ||||
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Publications
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| Case DA, Aktulga HM, Belfon K, et al. (2023) AmberTools. Journal of Chemical Information and Modeling. 63: 6183-6191 |
| Roe DR, Brooks BR. (2022) Quantifying the Effects of Lossy Compression on Energies Calculated from Molecular Dynamics Trajectories. Protein Science : a Publication of the Protein Society. e4511 |
| Roe DR, Bergonzo C. (2022) prepareforleap: An automated tool for fast PDB-to-parameter generation. Journal of Computational Chemistry. 43: 930-935 |
| 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, Brooks BR. (2020) A protocol for preparing explicitly solvated systems for stable molecular dynamics simulations. The Journal of Chemical Physics. 153: 054123 |
| Grossfield A, Patrone PN, Roe DR, et al. (2018) Best Practices for Quantification of Uncertainty and Sampling Quality in Molecular Simulations [Article v1.0]. Living Journal of Computational Molecular Science. 1 |
| 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 |
| 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 |