Scientific Contributions

Publications
Book Chapters
Patents
Publications
Publications
Book Chapters
Patents

PDFs of some publications can be downloaded from this page for personal use only; any other use requires prior permission from the author and publisher. Due to copyright restrictions, all publications are not available here for download.

2024

Pharmaceutical Digital Design: From Chemical Structure through Crystal Polymorph to Conceptual Crystallization Process, C. L. Burcham, M. F. Doherty, B. G. Peters, S. L. Price, M. Salvalaglio, S. M. Reutzel-Edens, L. S. Price, R. K. R. Addula, N. Francia, V. Khana, Crystal Growth Des., 24, 5417-5438. DOI: 10.1021/acs.cgd.3c01390 [Download PDF]

The Seventh Blind Test of Crystal Structure Prediction: Structure Generation Methods, L. M. Hunnisett, et al., Acta Cryst., B80, DOI: 10.1107/S2052520624007492 [Download PDF]

The Seventh Blind Test of Crystal Structure Prediction: Structure Ranking Methods, L. M. Hunnisett, et al., Acta Cryst., B80, DOI: 10.1107/S2052520624008679 [Download PDF]

2023

Predicting crystal form stability under real-world conditions, D. Firaha, Y. M. Liu, J. van de Streek, K. Sasikumar, H. Dietrich, J. Helfferich, L. Aerts, D. E. Braun, A. Broo, A. G. DiPasquale, A. Y. Lee, S. Le Meur, S. O. Nilsson Lill, W. J. Lunsmann, A. Mattei, P. Muglia, O. D. Putra, M. Raoui, S. M. Reutzel-Edens, S. Rome, A. Y. Sheikh, A. Tkatchenko, G. R. Woollam, M. A. Neumann, Nature, 623, 324-328. DOI: 10.1038/s41586-023-06587-3

Do metastable polymorphs always grow faster? Measuring and comparing growth kinetics of three polymorphs of tolfenamic acid, P. Sacchi, P. Neoptolemou, R. J. Davey, S. M. Reutzel-Edens, A. J. Cruz-Cabeza, Chem. Sci., 14, 11775-11789. DOI: 10.1039/D3SC02040A [Download PDF]

2022

Computer-Aided Solid Form Design, S. M. Reutzel-Edens, CrystEngComm, DOI: 10.1039/D1CE90150H [Download PDF]

2021

The unexpected discovery of the ninth polymorph of tolfenamic acid, P. Sacchi, S. M. Reutzel-Edens, A. J. Cruz-Cabeza, CrystEngComm, 23, 3636-3647. DOI: 10.1039/D1CE00343G [Download PDF]

Crystal Morphology Modeling of Solvates and Hydrates of Organic Molecular Crystals: Olanzapine Solvate and Dihydrate, Y. Sun, S. M. Reutzel-Edens, R. M. Bhardwaj, M. F. Doherty, Crystal Growth Des., 21, 4871-4877. DOI: 10.1021/acs.cgd.1c00195

2020

Absorptive Dissolution Testing: An Improved Approach to Study the Impact of Residual Crystallinity on the Performance of Amorphous Formulations, S. S. Hate, S. M. Reutzel-Edens, L. S. Taylor, J. Pharm. Sci., 109, 1312-1323. DOI: 10.1016/j.xphs.2019.11.016

Influence of Drug-Silica Electrostatic Interactions on Drug Release from Mesoporous Silica-Based Oral Delivery Systems, S. S. Hate, S. M. Reutzel-Edens, L. S. Taylor, Mol. Pharm., 17, 3435-3446. DOI: 10.1021/acs.molpharmaceut.0c00488

Interplay of Adsorption, Supersaturation and the Presence of an Absorptive Sink on Drug Release from Mesoporous Silica-Based Formulations, S. S. Hate, S. M. Reutzel-Edens, L. S. Taylor, Pharm. Res., 37 (8), 1-18. DOI: 10.1007/s11095-020-02879-9

Symmetry in the Making, S. M. Reutzel-Edens, Nat. Chem., 12, 887-888. DOI: 10.1038/s41557-020-0547-8

Crystal Forms in Pharmaceutical Applications: Olanzapine, a Gift to Crystal Chemistry that Keeps on Giving, S. M. Reutzel-Edens, R. M. Bhardwaj, IUCrJ, 7, 955-964. DOI: 10.1107/S2052252520012683 [Download PDF]

Diabat Method for Polymorph Free Energies: Extension to Molecular Crystals, K. Kamat, R. Guo, S. M. Reutzel-Edens, S. L. Price, B. Peters, J. Chem. Phys., 153, 244105. DOI: 10.1063/5.0024727

2019

Accuracy and Reproducibility in Crystal Structure Prediction: The Curious Case of ROY, J. Nyman, L. Yu, S. M. Reutzel-Edens, CrystEngComm, 21, 2080-2088. DOI: 10.1039/C8CE01902A

Insight into Amorphous Solid Dispersion Performance by Coupled Dissolution and Membrane Mass Transfer Measurements, S. S. Hate, S. M. Reutzel-Edens, L. S. Taylor, Mol. Pharm., 16, 448-461. DOI: 10.1021/acs.molpharmaceut.8b01117

Inconvenient Truths about Solid Form Landscapes Revealed in the Polymorphs and Hydrates of Gandotinib, D. E. Braun, J. A. McMahon, R. M. Bhardwaj, J. Nyman, M. A. Neumann, J. van de Streek, S. M. Reutzel-Edens, Cryst. Growth Des., 5, 2947-2962. DOI: 10.1021/acs.cgd.9b00162

A Prolific Solvate Former, Galunisertib, Under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs, R. M. Bhardwaj, J. A. McMahon, J. Nyman, L. S. Price, S. Konar, I. D. H. Oswald, C. R. Pulham, S. L. Price, S. M. Reutzel-Edens, J. Am. Chem. Soc., 141, 13887-13897. DOI: 10.1021/jacs.9b06634 [Download PDF]

2018

Coamorphous API-Small Molecule Mixtures: Considerations in the Choice of Co-Formers for Enhancing Dissolution and Oral Bioavailability, A. Newman, S. M. Reutzel-Edens, G. Zografi, J. Pharm. Sci., 107, 5-17. DOI: 10.1016/j.xphs.2017.09.024 [Download PDF]

Evaluating Competing Intermolecular Interactions Through Molecular Electrostatic Potentials and Hydrogen-Bond Propensities, B. Sandhu, A. McLean, A. S. Sinha, J. Desper, A. A. Sarjeant, S. Vyas, S. M. Reutzel-Edens, C. B. Aakeröy, Cryst. Growth Des., 18, 466-478. DOI: 10.1021/acs.cgd.7b01458

Modeling Olanzapine Solution Growth Morphologies, Y. Sun, C. J. Tilbury, S. M. Reutzel-Edens, R. M. Bhardwaj, J. Li, M. F. Doherty, Cryst. Growth Des., 18, 905-911. DOI: 10.1021/acs.cgd.7b01389

A Random Forest Model for Predicting Crystal Packing of Olanzapine Solvates, R. M. Bhardwaj, S. M. Reutzel-Edens, B. F. Johnston, A. J. Florence, CrystEngComm, 20, 3947-3950. DOI: 10.1039/C8CE00261D

Crystal Structure Prediction is Changing from Basic Science to Applied Technology, J. Nyman, S. M. Reutzel-Edens, Faraday Discuss., 211, 459-476. DOI: 10.1039/C8FD00033F

Structure Searching Methods: General Discussion, M. Addicoat, C. Adjiman, M. Arhangelskis, G. J. O. Beran, G. Brandenburg, D. Braun, V. Burger, A. Burow, C. Collins, A. Cooper, G. Day, V. Deringer, M. S. Dyer, A. Hare, K. Jelfs, J. Keupp, S. Konstantinopoulos, Y. Li, Y. Ma, N. Marom, D. McKay, C. Mellot-Draznieks, S. Mohamed, M. Neumann, S. Nilsson Lill, J. Nyman, A. R. Oganov, S. Price, S. Reutzel-Edens, M.l. Ruggiero, G. Sastre, R. Schmid, J. Schmidt, C. Schön, P. Spackman, S. Tsuzuki, S. Woodley, S. Yang, Q. Zhu, Faraday Discuss., 211, 133-180. DOI: 10.1039/C8FD90030B

Crystal Structure Evaluation: Calculating Relative Stabilities and Other Criteria: General Discussion, M. Addicoat, C. Adjiman, M. Arhangelskis, G. J. O. Beran, D. Bowskill, G. Brandenburg, D. Braun, V. Burger, J. Cole, A. Cruz-Cabeza, G. Day, V. Deringer, R. Guo, A. Hare, J. Helfferich, J. Hoja, L. Iuzzolino, S Jobbins, N. Marom, D. McKay, J. Mitchell, S. Mohamed, M. Neumann, S. Nilsson Lill, J. Nyman, A. R. Oganov, P. Piaggi, S. Price, S. Reutzel-Edens, I. Rietveld, M. Ruggiero, M. Ryder, G. Sastre, C. Schön, C. Taylor, A. Tkatchenko, S. Tsuzuki, J. van den Ende, S. Woodley, G. Woollam, Q. Zhu, Faraday Discuss., 211, 325-381. DOI: 10.1039/C8FD90031K

Applications of Crystal Structure Prediction – Organic Molecular Structures: General Discussion, C. Adjiman, G. Brandenburg, D. Braun, J. Cole, C. Collins, A. I. Cooper, A. Cruz-Cabeza, G. Day, M. Dudek, A. Hare, L. Iuzzolino, D. McKay, J. Mitchell, S. Mohamed, S. Neelamraju, M. Neumann, S. Nilsson Lill, J. Nyman, A. R. Oganov, S. Price, A. Pulido, S. Reutzel-Edens, I. Rietveld, M. T. Ruggiero, C. Schön, S. Tsuzuki, J. van den Ende, G. Woollam, Q. Zhu, Faraday Discuss., 211, 493-539. DOI: 10.1039/C8FD90032A

2017

Unraveling Complexity in the Solid Form Screening of a Pharmaceutical Salt: Why So Many Forms? Why So Few? D. E. Braun, S. R. Lingireddy, M. D. Beidelschies, R. Guo, P. Müller, S. L. Price, S. M. Reutzel-Edens, Cryst. Growth Des., 17, 5349-5365. DOI: 10.1021/acs.cgd.7b00842 [Download PDF]

Absorptive Dissolution Testing of Supersaturating Systems: Impact of Absorptive Sink Conditions on Solution Phase Behavior and Mass Transport, S. S. Hate, S. M. Reutzel-Edens, L. S. Taylor, Mol. Pharm., 14, 4052-4063. DOI: 10.1021/acs.molpharmaceut.7b00740

Direct Observation of Templated Two-Step Nucleation Mechanism During Olanzapine Hydrate Formation, M. Warzecha, R. Guo, R. M. Bhardwaj, S. M. Reutzel-Edens, S. L. Price, D. A. Lamprou, A. J. Florence, Cryst. Growth Des., 17, 6382-6393. DOI: 10.1021/acs.cgd.7b01060

2016

Supersaturation Potential of Salts, Co-Crystal and Amorphous Forms of a Model Weak Base, L. A. e Sousa, S. M. Reutzel-Edens, G. A. Stephenson, L. S. Taylor, Cryst. Growth Des., 16, 737-748. DOI: 10.1021/acs.cgd.5b01341

Can Computed Crystal Energy Landscapes Help Understand Pharmaceutical Solids? S. L. Price, D. E. Braun, S. M. Reutzel-Edens, Chem. Comm., 52, 7065-7077. DOI: 10.1039/C6CC00721J [Download PDF]

The Potential of Computed Crystal Energy Landscapes to Aid Solid Form Development, S. L. Price, S. M. Reutzel-Edens, Drug Discovery Today, 21, 912-923. DOI: 10.1016/j.drudis.2016.01.014

2015

Assessment of the Amorphous Solubility of a Diverse Group of Drugs Using New Experimental and Theoretical Approaches, L. A. e Sousa, S. M. Reutzel-Edens, G. A. Stephenson, L. S. Taylor, Mol. Pharm., 12, 484-495. DOI: 10.1021/mp500571m

Navigating the Waters of Unconventional Crystalline Hydrates, D. E. Braun, L. H. Koztecki, J. A. McMahon, S. L. Price, S. M. Reutzel-Edens, Mol. Pharm., 12, 3069-3088. DOI: 10.1021/acs.molpharmaceut.5b00357 [Download PDF]

Facts and Fictions about Polymorphism, A. J. Cruz-Cabeza, S. M. Reutzel-Edens, J. Bernstein, Chem. Soc. Rev., 44, 8619-8635. DOI: 10.1039/C5CS00227C

2014

A Molecular Picture of the Problems in Ensuring Structural Purity of Tazofelone, L. S. Price, J. A. McMahon, S. R. Lingireddy, S. -F. Lau, B. A. Diseroad, S. L. Price, S. M. Reutzel-Edens, J. Mol. Struct., 1078, 26-42. DOI: 10.1016/j.molstruc.2014.01.014 [Download PDF]

Contrasting Polymorphism of Related Small Molecule Drugs Correlated and Guided by the Computed Crystal Energy Landscape, D. E. Braun, J. A. McMahon, L. H. Koztecki, S. L. Price, S. M. Reutzel-Edens, Cryst. Growth Des., 14, 2056-2072. DOI: 10.1021/cg500185h [Download PDF]

2013

Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine, R. M. Bhardwaj, L. S. Price, S. L. Price, S. M. Reutzel-Edens, G. J. Miller, I. D. H. Oswald, B. F. Johnston, A. J. Florence, Cryst. Growth Des., 13, 1602-1617. DOI: 10.1021/cg301826s

2009

Development of a Practical Synthesis of an Aminoindanol Derived M1 Agonist, M. M. Hansen, S. S. K. Borders, M. T. Clayton, P. C. Heath, S. P. Kolis, S. D. Larsen, R. J. Linder, S. M. Reutzel-Edens, J. C. Smith, S. L. Tameze, J. A. Ward, L. O. Weigel, Org. Proc. Res. Dev., 13, 198-208. DOI:  10.1021/op800243q

Synthesis, Crystallization and Biological Evaluation of an Orally Active Prodrug of Gemcitabine, D. M. Bender, J. Bao, A. H. Dantzig, W. D. Diseroad, K. L. Law, N. A. Magnus, J. A. Peterson, E. J. Perkins, Y. J. Pu, S. M. Reutzel-Edens, D. M. Remick, J. J. Starling, G. A. Stephenson, R. K. Vaid, D. Zhang, J. R. McCarthy, J. Med. Chem., 52, 6958-6961. DOI: 10.1021/jm901181h

2008

Characterization of the ‘Hygroscopic’ Properties of Active Pharmaceutical Ingredients, A. W. Newman, S. M. Reutzel-Edens, G. Zografi, J. Pharm. Sci, 97(3), 1047-1059. DOI: 10.1002/jps.21033

2006

Achieving Polymorph Selectivity in the Crystallization of Pharmaceutical Solids: Basic Considerations and Recent Advances, S. M. Reutzel-Edens, Curr. Opin. Drug Disc. Dev., 9(6), 806-815. [Download PDF]

2005

Diastereomeric Salt Resolution Based Synthesis of LY503430, an AMPA (a-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid) Potentiator, N. A. Magnus, J. A. Aikins, J. S. Cronin, W. D. Diseroad, A. D. Hargis, M. E. LeTourneau, B. E. Parker, S. M. Reutzel-Edens, J. P. Schafer, M. A. Staszak, G. A. Stephenson, S. L. Tameze, L. M. H. Zollars, Org. Proc. Res. & Dev., 9, 621-628. DOI: 10.1021/op0500741

2003

Crystal Forms of LY334370 HCl: Isolation, Solid-State Characterization and Physicochemical Properties, S. M. Reutzel-Edens, R. L. Kleemann, P. L. Lewellen, A. L. Borghese, L. J. Antoine, J. Pharm. Sci., 92(6), 1196-1205. DOI: 10.1002/jps.10373

Anhydrates and Hydrates of Olanzapine: Crystallization, Solid-State Characterization, and Structural Relationships, S. M. Reutzel-Edens, J. K. Bush, P. A. Magee, G. A. Stephenson, S. R. Byrn, Cryst. Growth Des., 3(6), 897-907. DOI: 10.1021/cg034055z

2002

Solid-State NMR Spectroscopy of Small Molecules: From NMR Crystallography to the Characterization of Solid Oral Dosage Forms, S. M. Reutzel-Edens, J. K. Bush, American Pharmaceutical Review, 5(2), 112-115.

2001

Characterization of the Solid-State: Quantitative Issues, G. A. Stephenson, S. M. Reutzel-Edens, R. A. Forbes, Advanced Drug Delivery Reviews, 48, 67-90. DOI: 10.1016/S0169-409X(01)00099-0

2000

Molecular Basis for the Stability Relationships Between Homochiral and Racemic Crystals of Tazofelone: A Spectroscopic, Crystallographic, and Thermodynamic Investigation, S. M. Reutzel-Edens, V. A. Russell, L. Yu, J. Chem. Soc., Perkin Trans. 2, 913-924. DOI: 10.1039/A909259E

Crystallization and Polymorphism of Conformationally Flexible Molecules: Problems, Patterns, and Strategies, L. Yu, S. M. Reutzel-Edens, C. A. Mitchell, Org. Proc. Res. & Dev., 4, 396-402. DOI: 10.1021/op000028v

1998

Origins of the Unusual Hygroscopicity Observed in LY297802 Tartrate, S. M. Reutzel, V. A. Russell, J. Pharm. Sci., 87, 1568-1571. DOI: 10.1021/js9801790

Physical Characterization of Polymorphic Drugs: An Integrated Characterization Strategy, L. Yu, S. M. Reutzel, G. A. Stephenson, Pharmaceutical Science and Technology Today Trends Review, 1, 118-127. DOI: 10.1016/S1461-5347(98)00031-5

1994

X-ray Crystallography and Solid-State NMR as Complementary Tools: Characterization of Novel Methylene Meldrum’s Acid Derivatives, M. Zia-Ebrahimi, S. M. Reutzel, D. E. Dorman, L. A. Spangle, J. B. Deeter, Chem. Mater., 6, 822-826. DOI: 10.1021/cm00042a020

1993

Self-Organization of Adenine and Thymine in the Solid State, M. C. Etter, S. M. Reutzel, C. G. Choo, J. Am. Chem. Soc., 115, 4411-4412. DOI: 10.1021/ja00063a089

1992

Evaluation of the Conformational, Hydrogen Bonding, and Crystal Packing Preferences of Acyclic Imides, S. M. Reutzel, M. C. Etter, J. Phys. Org. Chem., 5, 44-54. DOI: 10.1002/poc.610050107

1991

Structures of N-Acetylbenzamide, N-Propionylbenzamide, and N-Butyrylbenzamide and Analysis of Imide Hydrogen-Bond Patterns. M. C. Etter, D. Britton, S. M. Reutzel, Acta Crystallogr., C47, 556-561. DOI: 10.1107/S0108270190006242

Hydrogen-Bond Directed Cocrystallization and Molecular Recognition Properties of Acyclic Imides. M. C. Etter, S. M. Reutzel, J. Am. Chem. Soc., 113, 2586-2598. DOI: 10.1021/ja00007a037

1990

Analysis of Isotropic Chemical Shift Data from High Resolution Solid-State NMR Studies of Hydrogen-Bonded Organic Compounds, M. C. Etter, S. M. Reutzel, G. M. Vojta, J. Mol. Struct., 237, 165-185. DOI: 10.1016/0022-2860(90)80138-A

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