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Journal of Chemical Theory and Computation
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February 12, 2026
Boltz-ABFE: Free Energy Perturbation without Crystal Structures
Stephan Thaler, Zhiyi Wu, William G Glass, et al.
The Journal of Chemical Physics
|
September 13, 2006
A restricted-open-shell complete-basis-set model chemistry
Geoffrey P F Wood, Leo Radom, George A Petersson, et al.
Journal of Chemical Theory and Computation
|
January 3, 2025
Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein-Ligand Binding Free Energies
Johannes Karwounopoulos, Mateusz Bieniek, Zhiyi Wu, et al.
Langmuir : the ACS Journal of Surfaces and Colloids
|
February 19, 2013
Templated nucleation of acetaminophen on spherical excipient agglomerates
Justin L Quon, Keith Chadwick, Geoffrey P F Wood, et al.
International Journal of Pharmaceutics
|
June 14, 2022
Binary isobaric phase diagrams of stearyl alcohol-poloxamer 407 formulations in the molten and solid state
Nada Mehio, Heather L Frericks Schmidt, Geoffrey P F Wood, et al.
The Journal of Physical Chemistry. B
|
July 8, 2024
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential
Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, et al.
Molecular Pharmaceutics
|
April 18, 2022
Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing
Haoyang Wu, Alon Grinberg Dana, Duminda S Ranasinghe, et al.
Molecular Pharmaceutics
|
July 8, 2021
Kinetic Modeling of API Oxidation: (1) The AIBN/H<sub>2</sub>O/CH<sub>3</sub>OH Radical "Soup"
Alon Grinberg Dana, Haoyang Wu, Duminda S Ranasinghe, et al.
Molecular Pharmaceutics
|
October 24, 2017
Drug-Excipient Interactions in the Solid State: The Role of Different Stress Factors
Corinna Gressl, Michael Brunsteiner, Adrian Davis, et al.
Molecular Pharmaceutics
|
July 25, 2024
Tale of Two Polymorphs: Investigating the Structural Differences and Dynamic Relationship between Nirmatrelvir Solid Forms (Paxlovid)
Maryam Sadat Sadeghi, Rui Guo, Michael A Bellucci, et al.
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of 4
Search research articles
Search
Showing results (21-30 of 31) with videos related to
Sort By:
Page
of 4
Journal of Chemical Theory and Computation
|
February 12, 2026
Boltz-ABFE: Free Energy Perturbation without Crystal Structures
Stephan Thaler, Zhiyi Wu, William G Glass, et al.
The Journal of Chemical Physics
|
September 13, 2006
A restricted-open-shell complete-basis-set model chemistry
Geoffrey P F Wood, Leo Radom, George A Petersson, et al.
Journal of Chemical Theory and Computation
|
January 3, 2025
Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein-Ligand Binding Free Energies
Johannes Karwounopoulos, Mateusz Bieniek, Zhiyi Wu, et al.
Langmuir : the ACS Journal of Surfaces and Colloids
|
February 19, 2013
Templated nucleation of acetaminophen on spherical excipient agglomerates
Justin L Quon, Keith Chadwick, Geoffrey P F Wood, et al.
International Journal of Pharmaceutics
|
June 14, 2022
Binary isobaric phase diagrams of stearyl alcohol-poloxamer 407 formulations in the molten and solid state
Nada Mehio, Heather L Frericks Schmidt, Geoffrey P F Wood, et al.
The Journal of Physical Chemistry. B
|
July 8, 2024
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential
Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, et al.
Molecular Pharmaceutics
|
April 18, 2022
Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing
Haoyang Wu, Alon Grinberg Dana, Duminda S Ranasinghe, et al.
Molecular Pharmaceutics
|
July 8, 2021
Kinetic Modeling of API Oxidation: (1) The AIBN/H<sub>2</sub>O/CH<sub>3</sub>OH Radical "Soup"
Alon Grinberg Dana, Haoyang Wu, Duminda S Ranasinghe, et al.
Molecular Pharmaceutics
|
October 24, 2017
Drug-Excipient Interactions in the Solid State: The Role of Different Stress Factors
Corinna Gressl, Michael Brunsteiner, Adrian Davis, et al.
Molecular Pharmaceutics
|
July 25, 2024
Tale of Two Polymorphs: Investigating the Structural Differences and Dynamic Relationship between Nirmatrelvir Solid Forms (Paxlovid)
Maryam Sadat Sadeghi, Rui Guo, Michael A Bellucci, et al.
Page
of 4