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Donatus A Agbaglo

Showing results (1-10 of 7) with videos related to

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Journal of Chemical Information and Modeling|May 25, 2026
Toward the Engineering of Chameleonicity: Quantum Mechanical Prediction for the Octanol/Water Distributions of Large Flexible Triazine MacrocyclesDonatus A Agbaglo, Alejandro Muñoz, Benjamin G Janesko
Physical Chemistry Chemical Physics : PCCP|April 15, 2024
The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case studyDonatus A Agbaglo, Thomas J Summers, Qianyi Cheng, et al.
Physical Chemistry Chemical Physics : PCCP|March 12, 2026
Correction: The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case studyDonatus A Agbaglo, Thomas J Summers, Qianyi Cheng, et al.
The Journal of Physical Chemistry. A|July 22, 2025
Toward Validated Quantum Mechanical Workflows Predicting pH-Dependent Properties: Benchmarking Protocols for Conformational Sampling, Model Solvent, Basis Set, Density Functional, and Empirical CorrectionsDonatus A Agbaglo, Minh T N Ho, Michael J Frisch, et al.
The Journal of Physical Chemistry. A|June 27, 2022
Theoretical Rovibrational Spectroscopy of Magnesium Tricarbide-Multireference Character Thwarts a Full Analysis of All IsomersDonatus A Agbaglo, Qianyi Cheng, Ryan C Fortenberry, et al.
The Journal of Chemical Physics|February 15, 2023
Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutaseThomas J Summers, Reza Hemmati, Justin E Miller, et al.
RSC Advances|April 8, 2025
Predicting p<i>K</i> <sub>a</sub> of flexible polybasic tetra-aza macrocyclesTatum K Harvey, Kristof Pota, Magy M Mekhail, et al.
Pageof 1

Showing results (1-10 of 7) with videos related to

Sort By:
Pageof 1
Journal of Chemical Information and Modeling|May 25, 2026
Toward the Engineering of Chameleonicity: Quantum Mechanical Prediction for the Octanol/Water Distributions of Large Flexible Triazine MacrocyclesDonatus A Agbaglo, Alejandro Muñoz, Benjamin G Janesko
Physical Chemistry Chemical Physics : PCCP|April 15, 2024
The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case studyDonatus A Agbaglo, Thomas J Summers, Qianyi Cheng, et al.
Physical Chemistry Chemical Physics : PCCP|March 12, 2026
Correction: The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case studyDonatus A Agbaglo, Thomas J Summers, Qianyi Cheng, et al.
The Journal of Physical Chemistry. A|July 22, 2025
Toward Validated Quantum Mechanical Workflows Predicting pH-Dependent Properties: Benchmarking Protocols for Conformational Sampling, Model Solvent, Basis Set, Density Functional, and Empirical CorrectionsDonatus A Agbaglo, Minh T N Ho, Michael J Frisch, et al.
The Journal of Physical Chemistry. A|June 27, 2022
Theoretical Rovibrational Spectroscopy of Magnesium Tricarbide-Multireference Character Thwarts a Full Analysis of All IsomersDonatus A Agbaglo, Qianyi Cheng, Ryan C Fortenberry, et al.
The Journal of Chemical Physics|February 15, 2023
Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutaseThomas J Summers, Reza Hemmati, Justin E Miller, et al.
RSC Advances|April 8, 2025
Predicting p<i>K</i> <sub>a</sub> of flexible polybasic tetra-aza macrocyclesTatum K Harvey, Kristof Pota, Magy M Mekhail, et al.
Pageof 1