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Theoretical and Computational Chemistry

Working Paper

Importance of Model Size in Quantum Mechanical Studies of DNA Intercalation

Drew P. Harding, Laura J. Kingsley, Glen Spraggon, Steven Wheeler

Version 1 posted 07 October 2019

501

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Organic Chemistry

Working Paper

Converting SMILES to Stacking Interaction Energies

Andrea N. Bootsma, Steven Wheeler

Version 1 posted 06 May 2019

627

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Theoretical and Computational Chemistry

Working Paper

Intrinsic Stacking Interactions of Natural and Artificial Nucleobases

Drew P. Harding, Laura J. Kingsley, Glen Spraggon, Steven Wheeler

Version 1 posted 23 December 2019

338

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Organic Chemistry

Working Paper

Predicting the Strength of Stacking Interactions Between Heterocycles and Aromatic Amino Acid Side Chains

Andrea N. Bootsma, Analise C. Doney, Steven Wheeler

Version 4 posted 02 May 2019

1,555

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Catalysis

Working Paper

Popular Integration Grids Can Result in Large Errors in DFT-Computed Free Energies

Andrea N. Bootsma, Steven Wheeler

Version 5 posted 29 July 2019

7,429

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25

Citations

Catalysis

Review

Electrostatic Interactions in Asymmetric Organocatalysis

Rajat Maji, Sharath Chandra Mallojjala, Steven Wheeler

Version 2 posted 01 February 2023

523

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Organic Chemistry

Working Paper

Ketenimines as Aza-Dienophiles

Christopher J. DeAngelis, Geeta Goyal, Marshall J. Liss, Jessica E. Budwitz, Mary Stuart Herlihy, Audrey V. Conner, Steven E. Wheeler, Pengchen Ma, Miranda Li, K. N. Houk, Christopher G. Newton

Version 1 posted 04 December 2024

684

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Biological and Medicinal Chemistry

Working Paper

A Comprehensive Empirical–Computational Study of Diverse Het-eroarene Stacking under Physiological Conditions

Stacie Canan, Takaya Togo, Linh Tram, Laura Denton, Xochina ElHilali-Pollard, Jun Gu, Jinglei Jiang, Chenglei Liu, Yan Zhao, Yanlong Zhao, Yingzhe Zheng, Yunping Zheng, Jingjing Yang, Michelle Arkin, Panpan Fan, Deqian Sun, Steven Wheeler, Adam Renslo

Version 1 posted 16 December 2022

429

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Refine Search

8 results in Steven Wheeler in Authors: Steven Wheeler

Importance of Model Size in Quantum Mechanical Studies of DNA Intercalation

Converting SMILES to Stacking Interaction Energies

Intrinsic Stacking Interactions of Natural and Artificial Nucleobases

Predicting the Strength of Stacking Interactions Between Heterocycles and Aromatic Amino Acid Side Chains

Popular Integration Grids Can Result in Large Errors in DFT-Computed Free Energies

Electrostatic Interactions in Asymmetric Organocatalysis

Ketenimines as Aza-Dienophiles

A Comprehensive Empirical–Computational Study of Diverse Het-eroarene Stacking under Physiological Conditions

8 results in Authors: Steven Wheeler