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Daniel R Roe

11PUBLICATIONS

87CO-AUTHORS

Computational modelling and simulation in earth sciencesFormal methods for softwareSemi- and unsupervised learningEvolutionary computationMedical molecular engineering of nucleic acids and proteins

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Publications (11)

Sort by Publication Date:

|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 <i>n</i>-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

|Sep 20, 2024

CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.

Wonmuk Hwang, Steven L Austin, Arnaud Blondel

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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

2 joint publications

Jana Shen

1 joint publications

Christina Bergonzo

1 joint publications

Tom Kurtzman

1 joint publications

Arnaud Blondel

1 joint publications

Stefan Boresch

1 joint publications

Xi Cheng

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

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