Nathan S. Abraham

Chemistry · Physical Sciences

8h-index327citations20works31.52yr avg
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Research Topics

Crystallography and molecular interactions(9), Computational Drug Discovery Methods(5), Advanced Chemical Physics Studies(4), Protein Structure and Dynamics(3), Spectroscopy and Quantum Chemical Studies(3)

Publications20 total

A Self-Consistent Approach to Rotamer and Protonation State Assignments (RAPA): Moving Beyond Single Protein Configurations
Journal of Chemical Information and Modeling·2025Open Access
Discovery of Potent and Orally Bioavailable Pyrimidine Amide cGAS Inhibitors via Structure-Guided Hybridization
ACS Medicinal Chemistry Letters·2024· 2 citedOpen Access
The seventh blind test of crystal structure prediction: structure ranking methods
Acta Crystallographica Section B Structural Science Crystal Engineering and Materials·2024· 59 citedOpen Access
The seventh blind test of crystal structure prediction: structure generation methods
Acta Crystallographica Section B Structural Science Crystal Engineering and Materials·2024· 65 citedOpen Access
Free Energy Perturbation Approach for Accurate Crystalline Aqueous Solubility Predictions
Journal of Medicinal Chemistry·2023· 12 cited
Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields
Journal of Chemical Theory and Computation·2022· 26 citedOpen Access
Efficient crystal structure prediction for structurally related molecules with accurate and transferable tailor-made force fields
2022· 4 citedOpen Access
Implications of the Conformationally Flexible, Macrocyclic Structure of the First-Generation, Direct-Acting Anti-Viral Paritaprevir on Its Solid Form Complexity and Chameleonic Behavior
Journal of the American Chemical Society·2021· 50 cited
A novel physics-based ensemble modelling approach that utilizes crystal packing to predict aqueous thermodynamic solubility
Acta Crystallographica Section A Foundations and Advances·2021
Probing the force field sensitivity of entropy and enthalpy differences in organic polymorphs using classical potentials
arXiv (Cornell University)·2020Open Access
Statistical Mechanical Approximations to More Efficiently Determine Polymorph Free Energy Differences for Small Organic Molecules
Journal of Chemical Theory and Computation·2020· 4 citedOpen Access
Statistical Mechanical Approximations to More Efficiently\nDetermine Polymorph Free Energy Differences for Small Organic Molecules
arXiv (Cornell University)·2020Open Access
Adding Anisotropy to the Standard Quasi-Harmonic Approximation Still Fails in Several Ways to Capture Organic Crystal Thermodynamics
Crystal Growth & Design·2019· 3 citedOpen Access
Adding Anisotropy to the Standard Quasi-Harmonic Approximation\nStill Fails in Several Ways to Capture Organic Crystal Thermodynamics
arXiv (Cornell University)·2019Open Access
Thermal Gradient Approach for the Quasi-harmonic Approximation and Its Application to Improved Treatment of Anisotropic Expansion
Journal of Chemical Theory and Computation·2018· 21 citedOpen Access
A Thermal Gradient Approach for the Quasi-Harmonic Approximation and its Application to Improved Treatment of Anisotropic Expansion
arXiv (Cornell University)·2017Open Access
Capturing Entropic Contributions to Temperature-Mediated Polymorphic Transformations Through Molecular Modeling
Crystal Growth & Design·2017· 56 cited
Protective Polymer Coatings for High-Throughput, High-Purity Cellular Isolation
ACS Applied Materials & Interfaces·2015· 24 citedOpen Access
Magnetic Fields of Vortices in a Superconducting Thin Film
Physics Procedia·2012· 1 citedOpen Access
Communication Orale : "ZnO-based membranes and thin films for applications coupled with photocatalysis"
HAL (Le Centre pour la Communication Scientifique Directe)·2008

Frequent Co-authors

Michael R. Shirts(8), Rajni M. Bhardwaj(7), Richard S. Hong(7), Alessandra Mattei(7), Ahmad Y. Sheikh(5), H. Dietrich(4), Dzmitry S. Firaha(4), Julian Helfferich(4), Yifei Michelle Liu(4), Marcus A. Neumann(4), Lily M. Hunnisett(2), Jonas Nyman(2), Nicholas Francia(2), Srinivasulu Aitipamula(2), Tamador Alkhidir(2), Mubarak Almehairbi(2), Andrea Anelli(2), Dylan M. Anstine(2), Joseph E. Arnold(2), Faezeh Bahrami(2)