Nathan S. Abraham

The seventh blind test of crystal structure prediction: structure generation methods

Lily M. Hunnisett, Jonas Nyman, Nicholas Francia et al. · Acta Crystallographica Section B Structural Science Crystal Engineering and Materials · 2024 · 64 citations · Full text

Materials Science, Inorganic Chemistry, X-ray Crystallography +15

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 · 2024 · 58 citations · Full text

Capturing Entropic Contributions to Temperature-Mediated Polymorphic Transformations Through Molecular Modeling

Eric Dybeck, Nathan S. Abraham, Natalie P. Schieber et al. · Crystal Growth & Design · 2017 · 56 citations

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 M. Bhardwaj et al. · Journal of the American Chemical Society · 2021 · 50 citations

Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields

Alessandra Mattei, Richard S. Hong, H. Dietrich et al. · Journal of Chemical Theory and Computation · 2022 · 26 citations · Full text

Engineering, Biomolecular Structure Prediction, Molecular Biology +17