Daniel R. Roe

According to our database, Daniel R. Roe authored at least 9 papers between 2012 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

MPI-parallelization of the grid inhomogeneous solvation theory calculation.

Daniel R. Roe, Bernard R. Brooks

J. Comput. Chem., April, 2024

2023

AmberTools.

David A. Case, Hasan Metin Aktulga, Kellon Belfon, David S. Cerutti, G. Andrés Cisneros, Vinícius Wilian D. Cruzeiro, Negin Forouzesh, Timothy J. Giese, Andreas W. Götz, Holger Gohlke, Saeed Izadi, Koushik Kasavajhala, Mehmet Cagri Kaymak, Edward King, Tom Kurtzman, Tai-Sung Lee, Pengfei Li, Jian Liu, Tyler Luchko, Ray Luo, Madushanka Manathunga, Matías R. Machado, Hai Minh Nguyen, Kurt A. O'Hearn, Alexey V. Onufriev, Feng Pan, Sergio Pantano, Ruxi Qi, Ali Rahnamoun, Ali Risheh, Stephan Schott-Verdugo, Akhil Shajan, Jason M. Swails, Junmei Wang, Haixin Wei, Xiongwu Wu, Yongxian Wu, Shi Zhang, Shiji Zhao, Qiang Zhu, Thomas E. Cheatham, Daniel R. Roe, Adrian E. Roitberg, Carlos Simmerling, Darrin M. York, Maria C. Nagan, Kenneth M. Merz Jr.

J. Chem. Inf. Model., October, 2023

2022

prepareforleap: An automated tool for fast PDB-to-parameter generation.

Daniel R. Roe, Christina Bergonzo

J. Comput. Chem., 2022

2018

Parallelization of CPPTRAJ enables large scale analysis of molecular dynamics trajectory data.

Daniel R. Roe, Thomas E. Cheatham III

J. Comput. Chem., 2018

2017

Polyhedral Compilation Support for C++ Features: A Case Study with CPPTRAJ.

Amit Roy, Daniel R. Roe, Mary W. Hall, Thomas E. Cheatham

Proceedings of the Languages and Compilers for Parallel Computing, 2017

2016

Using Wavelet Analysis To Assist in Identification of Significant Events in Molecular Dynamics Simulations.

Zahra Heidari, Daniel R. Roe, Rodrigo Galindo-Murillo, Jahan B. Ghasemi, Thomas E. Cheatham III

J. Chem. Inf. Model., 2016

2015

The Impact of Heterogeneous Computing on Workflows for Biomolecular Simulation and Analysis.

Thomas E. Cheatham III, Daniel R. Roe

Comput. Sci. Eng., 2015

2014

Data model, dictionaries, and desiderata for biomolecular simulation data indexing and sharing.

Julien C. Thibault, Daniel R. Roe, Julio C. Facelli, Thomas E. Cheatham III

J. Cheminformatics, 2014

2012

Evaluation of DOCK 6 as a pose generation and database enrichment tool.

Scott R. Brozell, Sudipto Mukherjee, Trent E. Balius, Daniel R. Roe, David A. Case, Robert C. Rizzo

J. Comput. Aided Mol. Des., 2012