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2020 – today
- 2022
[c3]Shivangi Gupta, Vineetha Menon, Jérôme Baudry:
Wavelet-based Spectral Analysis For Protein Conformation Selection and Prediction Using AI in Drug Discovery Applications. BIBM 2022: 2595-2602- 2021
- [c2]Sreenivas R. Sukumar
, Jacob A. Balma, Christopher D. Rickett, Kristyn J. Maschhoff, Joseph Landman, Charles R. Yates, Amar G. Chittiboyina, Yuri K. Peterson, Aaron Vose, Kendall G. Byler, Jérôme Baudry, Ikhlas A. Khan:
The Convergence of HPC, AI and Big Data in Rapid-Response to the COVID-19 Pandemic. SMC 2021: 157-172 - 2020
- [j12]Atanu Acharya, Rupesh Agarwal, Matthew B. Baker, Jérôme Baudry, Debsindhu Bhowmik, Swen Böhm, Kendall G. Byler, Sam Yen-Chi Chen, Leighton Coates, Connor J. Cooper, Omar Demerdash, Isabella Daidone, John D. Eblen, Sally R. Ellingson, Stefano Forli, Jens Glaser, James C. Gumbart, John Gunnels, Oscar R. Hernandez, Stephan Irle, Daniel W. Kneller, Andrey Kovalevsky, Jeffrey M. Larkin, Travis J. Lawrence, Scott LeGrand, Shih-Hsien Liu, Julie C. Mitchell, Gilchan Park, Jerry M. Parks, Anna Pavlova, Loukas Petridis, Duncan Poole, Line Pouchard, Arvind Ramanathan, David M. Rogers, Diogo Santos-Martins, Aaron Scheinberg, Ada Sedova, Yue Shen, Jeremy C. Smith, Micholas Dean Smith, Carlos Soto, Aristides Tsaris, Mathialakan Thavappiragasam, Andreas F. Tillack, Josh Vincent Vermaas, Van Quan Vuong, Junqi Yin, Shinjae Yoo, Mai Zahran, Laura Zanetti Polzi:
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. J. Chem. Inf. Model. 60(12): 5832-5852 (2020)
2010 – 2019
- 2019
- [c1]Vishnu Sripriya Akondi, Vineetha Menon, Jérôme Baudry, Jana Whittle:
Novel K-Means Clustering-based Undersampling and Feature Selection for Drug Discovery Applications. BIBM 2019: 2771-2778 - 2016
- [j11]Karan Kapoor, Nicole McGill, Cynthia B. Peterson, Harold V. Meyers, Michael N. Blackburn, Jérôme Baudry:
Discovery of Novel Nonactive Site Inhibitors of the Prothrombinase Enzyme Complex. J. Chem. Inf. Model. 56(3): 535-547 (2016) - 2014
- [j10]Sally R. Ellingson, Jérôme Baudry:
High-throughput virtual molecular docking with AutoDockCloud. Concurr. Comput. Pract. Exp. 26(4): 907-916 (2014) - [j9]Sally R. Ellingson, Dakshanamurthy Sivanesan, Milton Brown, Jeremy C. Smith, Jérôme Baudry:
Accelerating virtual high-throughput ligand docking: current technology and case study on a petascale supercomputer. Concurr. Comput. Pract. Exp. 26(6): 1268-1277 (2014) - 2013
- [j8]David D. Jenkins, Jason B. Harris, Elizabeth E. Howell, Robert J. Hinde, Jérôme Baudry:
STAAR: Statistical analysis of aromatic rings. J. Comput. Chem. 34(6): 518-522 (2013) - [j7]Sally R. Ellingson, Jeremy C. Smith, Jérôme Baudry:
VinaMPI: Facilitating multiple receptor high-throughput virtual docking on high-performance computers. J. Comput. Chem. 34(25): 2212-2221 (2013) - [j6]Davi R. Ortega, Guoya Mo, Kwangwoon Lee, Hongjun Zhou, Jérôme Baudry, Frederick W. Dahlquist, Igor B. Zhulin:
Conformational Coupling between Receptor and Kinase Binding Sites through a Conserved Salt Bridge in a Signaling Complex Scaffold Protein. PLoS Comput. Biol. 9(11) (2013) - 2011
- [j5]Jason B. Harris, David D. Jenkins, Jonathan Reyles, Stephanie Rickett, Jordan M. Utley, Elizabeth E. Howell, Jérôme Baudry, Robert J. Hinde:
Determining anion-quadrupole interactions among protein, DNA, and ligand molecules. BMC Bioinform. 12(S-7): A5 (2011) - [j4]Barbara Collignon, Roland Schulz, Jeremy C. Smith, Jérôme Baudry:
Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers. J. Comput. Chem. 32(6): 1202-1209 (2011)
2000 – 2009
- 2004
- [j3]Felix Autenrieth, Emad Tajkhorshid, Jérôme Baudry, Zaida Luthey-Schulten:
Classical force field parameters for the heme prosthetic group of cytochrome c. J. Comput. Chem. 25(13): 1613-1622 (2004)
1990 – 1999
- 1999
- [j2]Serge Crouzy, Jérôme Baudry, Jeremy C. Smith, Benoît Roux:
Efficient calculation of two-dimensional adiabatic and free energy maps: Application to the isomerization of the C13C14 and C15N16 bonds in the retinal of bacteriorhodopsin. J. Comput. Chem. 20(15): 1644-1658 (1999) - 1997
- [j1]Jérôme Baudry, Serge Crouzy, Benoît Roux, Jeremy C. Smith:
Quantum Chemical and Free Energy Simulation Analysis of Retinal Conformational Energetics. J. Chem. Inf. Comput. Sci. 37(6): 1018-1024 (1997)
Coauthor Index
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