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Journal of Chemical Theory and Computation
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October 4, 2018
Thermal Gradient Approach for the Quasi-harmonic Approximation and Its Application to Improved Treatment of Anisotropic Expansion
Nathan S Abraham, Michael R Shirts
Journal of Chemical Theory and Computation
|
September 3, 2020
Statistical Mechanical Approximations to More Efficiently Determine Polymorph Free Energy Differences for Small Organic Molecules
Nathan S Abraham, Michael R Shirts
ACS Applied Materials & Interfaces
|
August 6, 2015
Protective Polymer Coatings for High-Throughput, High-Purity Cellular Isolation
Gabriela Romero, Jacob J Lilly, Nathan S Abraham, et al.
Journal of Chemical Theory and Computation
|
August 5, 2022
Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields
Alessandra Mattei, Richard S Hong, Hanno Dietrich, et al.
Journal of Medicinal Chemistry
|
November 28, 2023
Free Energy Perturbation Approach for Accurate Crystalline Aqueous Solubility Predictions
Richard S Hong, Ana V Rojas, Rajni Miglani Bhardwaj, et al.
Journal of the American Chemical Society
|
October 12, 2021
Implications of the Conformationally Flexible, Macrocyclic Structure of the First-Generation, Direct-Acting Anti-Viral Paritaprevir on Its Solid Form Complexity and Chameleonic Behavior
Ahmad Y Sheikh, Alessandra Mattei, Rajni Miglani Bhardwaj, et al.
ACS Medicinal Chemistry Letters
|
December 18, 2024
Discovery of Potent and Orally Bioavailable Pyrimidine Amide cGAS Inhibitors via Structure-Guided Hybridization
Patrick Cyr, Lee D Fader, Jason D Burch, et al.
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
October 17, 2024
The seventh blind test of crystal structure prediction: structure ranking methods
Lily M Hunnisett, Nicholas Francia, Jonas Nyman, et al.
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
October 15, 2024
The seventh blind test of crystal structure prediction: structure generation methods
Lily M Hunnisett, Jonas Nyman, Nicholas Francia, et al.
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of 1
Search research articles
Search
Showing results (1-10 of 9) with videos related to
Sort By:
Page
of 1
Journal of Chemical Theory and Computation
|
October 4, 2018
Thermal Gradient Approach for the Quasi-harmonic Approximation and Its Application to Improved Treatment of Anisotropic Expansion
Nathan S Abraham, Michael R Shirts
Journal of Chemical Theory and Computation
|
September 3, 2020
Statistical Mechanical Approximations to More Efficiently Determine Polymorph Free Energy Differences for Small Organic Molecules
Nathan S Abraham, Michael R Shirts
ACS Applied Materials & Interfaces
|
August 6, 2015
Protective Polymer Coatings for High-Throughput, High-Purity Cellular Isolation
Gabriela Romero, Jacob J Lilly, Nathan S Abraham, et al.
Journal of Chemical Theory and Computation
|
August 5, 2022
Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields
Alessandra Mattei, Richard S Hong, Hanno Dietrich, et al.
Journal of Medicinal Chemistry
|
November 28, 2023
Free Energy Perturbation Approach for Accurate Crystalline Aqueous Solubility Predictions
Richard S Hong, Ana V Rojas, Rajni Miglani Bhardwaj, et al.
Journal of the American Chemical Society
|
October 12, 2021
Implications of the Conformationally Flexible, Macrocyclic Structure of the First-Generation, Direct-Acting Anti-Viral Paritaprevir on Its Solid Form Complexity and Chameleonic Behavior
Ahmad Y Sheikh, Alessandra Mattei, Rajni Miglani Bhardwaj, et al.
ACS Medicinal Chemistry Letters
|
December 18, 2024
Discovery of Potent and Orally Bioavailable Pyrimidine Amide cGAS Inhibitors via Structure-Guided Hybridization
Patrick Cyr, Lee D Fader, Jason D Burch, et al.
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
October 17, 2024
The seventh blind test of crystal structure prediction: structure ranking methods
Lily M Hunnisett, Nicholas Francia, Jonas Nyman, et al.
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
October 15, 2024
The seventh blind test of crystal structure prediction: structure generation methods
Lily M Hunnisett, Jonas Nyman, Nicholas Francia, et al.
Page
of 1