Donatus A Agbaglo

5PUBLICATIONS
10CO-AUTHORS
Biomolecular modelling and designTheoretical quantum chemistryTheory and design of materialsCrystallography
Featured researcher

Get your video featured.

JoVEPublish with JoVE
Journal

Publications (5)

|May 25, 2026
Toward the Engineering of Chameleonicity: Quantum Mechanical Prediction for the Octanol/Water Distributions of Large Flexible Triazine Macrocycles.

|Jul 22, 2025
Toward Validated Quantum Mechanical Workflows Predicting pH-Dependent Properties: Benchmarking Protocols for Conformational Sampling, Model Solvent, Basis Set, Density Functional, and Empirical Corrections.

Donatus A Agbaglo, Minh T N Ho, Michael J Frisch

|Apr 08, 2025
Predicting pK a of flexible polybasic tetra-aza macrocycles.

Tatum K Harvey, Kristof Pota, Magy M Mekhail

|Apr 15, 2024
The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case study.

Donatus A Agbaglo, Thomas J Summers, Qianyi Cheng

|Feb 15, 2023
Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutase.

Thomas J Summers, Reza Hemmati, Justin E Miller

Pageof 1

Frequent Collaborators

3 joint publications

Benjamin G Janesko

2 joint publications

Thomas J Summers

2 joint publications

Qianyi Cheng

2 joint publications

Nathan J DeYonker