Daniel R Roe

12PUBLICATIONS
87CO-AUTHORS
Computational chemistryComputational modelling and simulation in earth sciencesFormal methods for softwareSemi- and unsupervised learningEvolutionary computation
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Publications (12)

|Sep 03, 2026
A Fast and Parallelized Procedure for Checking Molecular Dynamics 3D Structure.

|Apr 02, 2026
Quantifying Spatially Resolved Hydration Thermodynamics Using Grid Inhomogeneous Solvation Theory [Article v1.0].

Valentin J Egger-Hoerschinger, Franz Waibl, Vjay Molino

|Jul 29, 2025
Recent Developments in Amber Biomolecular Simulations.

David A Case, David S Cerutti, Vinícius Wilian D Cruzeiro

|Jun 17, 2025
CADENCE: Clustering Algorithm─Density-Based Exploration and Novelty Clustering with Efficiency.

Lexin Chen, Daniel R Roe, Ramón Alain Miranda-Quintana

|May 01, 2025
Extended Quality (eQual): Radial Threshold Clustering Based on n-ary Similarity.

Lexin Chen, Micah Smith, Daniel R Roe

|Oct 29, 2024
modXNA: A Modular Approach to Parametrization of Modified Nucleic Acids for Use with Amber Force Fields.

Olivia Love, Rodrigo Galindo-Murillo, Daniel R Roe

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Frequent Collaborators

3 joint publications

Ramón Alain Miranda-Quintana

2 joint publications

Carlos Simmerling

2 joint publications

Lexin Chen

2 joint publications

Thomas E Cheatham Iii