Search Results - Jacob D. Durrant

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  1. 1

    Generative AI in structure-based drug discovery by Zhuoya Zhong, Jacob D. Durrant

    Published in BMC Biology (2026-03-01)
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  2. 2

    Open-Source Browser-Based Tools for Structure-Based Computer-Aided Drug Discovery by Ann Wang, Jacob D. Durrant

    Published in Molecules (2022-07-01)
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  3. 3

    LipidWrapper: an algorithm for generating large-scale membrane models of arbitrary geometry. by Jacob D Durrant, Rommie E Amaro

    Published in PLoS Computational Biology (2014-07-01)
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  4. 4

    AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization by Jacob O. Spiegel, Jacob D. Durrant

    Published in Journal of Cheminformatics (2020-04-01)
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  5. 5

    Scoria: a Python module for manipulating 3D molecular data by Patrick Ropp, Aaron Friedman, Jacob D. Durrant

    Published in Journal of Cheminformatics (2017-09-01)
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  6. 6

    Teaching old docks new tricks with machine learning enhanced ensemble docking by Roshni Bhatt, Ann Wang, Jacob D. Durrant

    Published in Scientific Reports (2024-09-01)
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  7. 7

    From byte to bench to bedside: molecular dynamics simulations and drug discovery by Mayar Ahmed, Alex M. Maldonado, Jacob D. Durrant

    Published in BMC Biology (2023-12-01)
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  8. 8

    Dimorphite-DL: an open-source program for enumerating the ionization states of drug-like small molecules by Patrick J. Ropp, Jesse C. Kaminsky, Sara Yablonski, Jacob D. Durrant

    Published in Journal of Cheminformatics (2019-02-01)
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  9. 9

    Computational identification of uncharacterized cruzain binding sites. by Jacob D Durrant, Henrik Keränen, Benjamin A Wilson, J Andrew McCammon

    Published in PLoS Neglected Tropical Diseases (2010-05-01)
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  10. 10

    ProteinVR: Web-based molecular visualization in virtual reality. by Kevin C Cassidy, Jan Šefčík, Yogindra Raghav, Alexander Chang, Jacob D Durrant

    Published in PLoS Computational Biology (2020-03-01)
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  11. 11

    Novel naphthalene-based inhibitors of Trypanosoma brucei RNA editing ligase 1. by Jacob D Durrant, Laurence Hall, Robert V Swift, Melissa Landon, Achim Schnaufer, Rommie E Amaro

    Published in PLoS Neglected Tropical Diseases (2010-08-01)
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  12. 12

    Mesoscale All-Atom Influenza Virus Simulations Suggest New Substrate Binding Mechanism by Jacob D. Durrant, Sarah E. Kochanek, Lorenzo Casalino, Pek U. Ieong, Abigail C. Dommer, Rommie E. Amaro

    Published in ACS Central Science (2020-02-01)
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  13. 13

    Novel mutation in hexokinase 2 confers resistance to 2-deoxyglucose by altering protein dynamics. by Erich Hellemann, Jennifer L Walker, Mitchell A Lesko, Dakshayini G Chandrashekarappa, Martin C Schmidt, Allyson F O'Donnell, Jacob D Durrant

    Published in PLoS Computational Biology (2022-03-01)
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  14. 14

    The chaperone PrsA2 regulates the secretion, stability, and folding of listeriolysin O during Listeria monocytogenes infection by Charles Agbavor, Adriana Zimnicka, Allison Kumar, Jada L. George, Madeline Torres, Gerd Prehna, Francis Alonzo, Jacob D. Durrant, Nancy E. Freitag, Laty A. Cahoon

    Published in mBio (2024-07-01)
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  15. 15

    Genome mining yields putative disease-associated ROMK variants with distinct defects. by Nga H Nguyen, Srikant Sarangi, Erin M McChesney, Shaohu Sheng, Jacob D Durrant, Aidan W Porter, Thomas R Kleyman, Zachary W Pitluk, Jeffrey L Brodsky

    Published in PLoS Genetics (2023-11-01)
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  16. 16

    Changing course: Glucose starvation drives nuclear accumulation of Hexokinase 2 in S. cerevisiae. by Mitchell A Lesko, Dakshayini G Chandrashekarappa, Eric M Jordahl, Katherine G Oppenheimer, Ray W Bowman, Chaowei Shang, Jacob D Durrant, Martin C Schmidt, Allyson F O'Donnell

    Published in PLoS Genetics (2023-05-01)
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  17. 17

    A multidimensional strategy to detect polypharmacological targets in the absence of structural and sequence homology. by Jacob D Durrant, Rommie E Amaro, Lei Xie, Michael D Urbaniak, Michael A J Ferguson, Antti Haapalainen, Zhijun Chen, Anne Marie Di Guilmi, Frank Wunder, Philip E Bourne, J Andrew McCammon

    Published in PLoS Computational Biology (2010-01-01)
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  18. 18

    Comparative chemical genomics reveal that the spiroindolone antimalarial KAE609 (Cipargamin) is a P-type ATPase inhibitor by Gregory M. Goldgof, Jacob D. Durrant, Sabine Ottilie, Edgar Vigil, Kenneth E. Allen, Felicia Gunawan, Maxim Kostylev, Kiersten A. Henderson, Jennifer Yang, Jake Schenken, Gregory M. LaMonte, Micah J. Manary, Ayako Murao, Marie Nachon, Rebecca Murray, Maximo Prescott, Case W. McNamara, Carolyn W. Slayman, Rommie E. Amaro, Yo Suzuki, Elizabeth A. Winzeler

    Published in Scientific Reports (2016-06-01)
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