Structure-based design of broadly protective group a streptococcal M protein-based vaccines
Dale, James B, Smeesters, Pierre R, Courtney, Harry S, Penfound, Thomas A, Hohn, Claudia M, Smith, Jeremy C, Baudry, Jerome Y
Published in Vaccine (03.01.2017)
Published in Vaccine (03.01.2017)
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Ligand-Dependent Sodium Ion Dynamics within the A2A Adenosine Receptor: A Molecular Dynamics Study
Hu, Xiaohu, Smith, Micholas Dean, Humphreys, Bailey M, Green, Adam T, Parks, Jerry M, Baudry, Jerome Y, Smith, Jeremy C
Published in The journal of physical chemistry. B (26.09.2019)
Published in The journal of physical chemistry. B (26.09.2019)
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Journal Article
Ligand-Dependent Sodium Ion Dynamics within the A 2A Adenosine Receptor: A Molecular Dynamics Study
Hu, Xiaohu, Smith, Micholas Dean, Humphreys, Bailey M, Green, Adam T, Parks, Jerry M, Baudry, Jerome Y, Smith, Jeremy C
Published in The journal of physical chemistry. B (26.09.2019)
Published in The journal of physical chemistry. B (26.09.2019)
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Journal Article
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19
Acharya, A, Agarwal, R, Baker, M. B, Baudry, J, Bhowmik, D, Boehm, S, Byler, K. G, Chen, S. Y, Coates, L, Cooper, C. J, Demerdash, O, Daidone, I, Eblen, J. D, Ellingson, S, Forli, S, Glaser, J, Gumbart, J. C, Gunnels, J, Hernandez, O, Irle, S, Kneller, D. W, Kovalevsky, A, Larkin, J, Lawrence, T. J, LeGrand, S, Liu, S.-H, Mitchell, J.C, Park, G, Parks, J.M, Pavlova, A, Petridis, L, Poole, D, Pouchard, L, Ramanathan, A, Rogers, D. M, Santos-Martins, D, Scheinberg, A, Sedova, A, Shen, Y, Smith, J. C, Smith, M. D, Soto, C, Tsaris, A, Thavappiragasam, M, Tillack, A. F, Vermaas, J. V, Vuong, V. Q, Yin, J, Yoo, S, Zahran, M, Zanetti-Polzi, L
Published in Journal of chemical information and modeling (28.12.2020)
Published in Journal of chemical information and modeling (28.12.2020)
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A Survey of Aspartate−Phenylalanine and Glutamate−Phenylalanine Interactions in the Protein Data Bank: Searching for Anion−π Pairs
Philip, Vivek, Harris, Jason, Adams, Rachel, Nguyen, Don, Spiers, Jeremy, Baudry, Jerome, Howell, Elizabeth E, Hinde, Robert J
Published in Biochemistry (Easton) (12.04.2011)
Published in Biochemistry (Easton) (12.04.2011)
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Arabidopsis thaliana NIP7;1: An Anther-Specific Boric Acid Transporter of the Aquaporin Superfamily Regulated by an Unusual Tyrosine in Helix 2 of the Transport Pore
Li, Tian, Choi, Won-Gyu, Wallace, Ian S, Baudry, Jerome, Roberts, Daniel M
Published in Biochemistry (Easton) (09.08.2011)
Published in Biochemistry (Easton) (09.08.2011)
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Structure based virtual screening identifies small molecule effectors for the sialoglycan binding protein Hsa
Agarwal, Rupesh, Bensing, Barbara A, Mi, Dehui, Vinson, Paige N, Baudry, Jerome, Iverson, Tina M, Smith, Jeremy C
Published in Biochemical journal (16.10.2020)
Published in Biochemical journal (16.10.2020)
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Origins of glycan selectivity in streptococcal Siglec-like adhesins suggest mechanisms of receptor adaptation
Bensing, Barbara A., Stubbs, Haley E., Agarwal, Rupesh, Yamakawa, Izumi, Luong, Kelvin, Solakyildirim, Kemal, Yu, Hai, Hadadianpour, Azadeh, Castro, Manuel A., Fialkowski, Kevin P., Morrison, KeAndreya M., Wawrzak, Zdzislaw, Chen, Xi, Lebrilla, Carlito B., Baudry, Jerome, Smith, Jeremy C., Sullam, Paul M., Iverson, T. M.
Published in Nature communications (18.05.2022)
Published in Nature communications (18.05.2022)
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Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers
Collignon, Barbara, Schulz, Roland, Smith, Jeremy C., Baudry, Jerome
Published in Journal of computational chemistry (30.04.2011)
Published in Journal of computational chemistry (30.04.2011)
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Journal Article
Ensemble docking to difficult targets in early‐stage drug discovery: Methodology and application to fibroblast growth factor 23
Velazquez, Hector A., Riccardi, Demian, Xiao, Zhousheng, Quarles, Leigh Darryl, Yates, Charless Ryan, Baudry, Jerome, Smith, Jeremy C.
Published in Chemical biology & drug design (01.02.2018)
Published in Chemical biology & drug design (01.02.2018)
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Journal Article
Three Entropic Classes of Side Chain in a Globular Protein
Glass, Dennis C, Krishnan, Marimuthu, Smith, Jeremy C, Baudry, Jerome
Published in The journal of physical chemistry. B (21.03.2013)
Published in The journal of physical chemistry. B (21.03.2013)
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Journal Article
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19
Acharya, Atanu, Agarwal, Rupesh, Baker, M. B., Baudry, Jerome Y., Bhowmik, Debsindhu, Boehm, Swen, Byler, Kendall G., Chen, S. Y., Coates, Leighton, Cooper, Connor J., Demerdash, Omar, Daidone, Isabella, Eblen, John D., Ellingson, Sally R., Forli, Stefano, Glaser, Jens, Gumbart, James C., Gunnels, John, Hernandez, Oscar, Irle, Stephan, Kneller, Daniel W., Kovalevsky, Andrii Y., Larkin, Jeffrey, Lawrence, Travis J., LeGrand, Scott, Liu, S.-H. Kevin, Mitchell, Julie C., Park, Gilchan, Parks, Jerry M., Pavlova, Anna, Petridis, Loukas, Poole, Duncan, Pouchard, Line, Ramanathan, Arvind, Rogers, David M., Santos-Martins, Diogo, Scheinberg, Aaron, Sedova, Ada, Shen, Yue, Smith, Jeremy C., Smith, Micholas D., Soto, Carlos, Tsaris, Aristeidis, Thavappiragasam, Mathialakan, Tillack, Andreas F., Vermaas, Josh V., Vuong, Van Quan, Yin, Junqi, Yoo, Shinjae, Zahran, Mai, Zanetti-Polzi, Laura
Published in Journal of chemical information and modeling (16.12.2020)
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Published in Journal of chemical information and modeling (16.12.2020)
Journal Article
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19
Acharya, Atanu, Agarwal, Rupesh, Baker, M. B., Baudry, Jerome Y., Bhowmik, Debsindhu, Boehm, Swen, Byler, Kendall G., Chen, S. Y., Coates, Leighton, Cooper, Connor J., Demerdash, Omar N., Daidone, Isabella, Eblen, John D., Ellingson, Sally R., Forli, Stefano, Glaser, Jens, Gumbart, James C., Gunnels, John, Hernandez, Oscar, Irle, Stephan, Kneller, Daniel W., Kovalevsky, Andrii Y., Larkin, Jeffrey, Lawrence, Travis J., LeGrand, Scott, Liu, S.-H. Kevin, Mitchell, Julie C., Park, Gilchan, Parks, Jerry M., Pavlova, Anna, Petridis, Loukas, Poole, Duncan, Pouchard, Line, Ramanathan, Arvind, Rogers, David M., Santos-Martins, Diogo, Scheinberg, Aaron, Sedova, Ada, Shen, Yue, Smith, Jeremy C., Smith, Micholas D., Soto, Carlos, Tsaris, Aristeidis, Thavappiragasam, Mathialakan, Tillack, Andreas F., Vermaas, Josh V., Vuong, Van Quan, Yin, Junqi, Yoo, Shinjae, Zahran, Mai, Zanetti-Polzi, Laura
Published in Journal of chemical information and modeling (16.12.2020)
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Published in Journal of chemical information and modeling (16.12.2020)
Journal Article
VITAL NMR: Using Chemical Shift Derived Secondary Structure Information for a Limited Set of Amino Acids to Assess Homology Model Accuracy
Brothers, Michael C, Nesbitt, Anna E, Hallock, Michael J, Rupasinghe, Sanjeewa, Tang, Ming, Harris, Jason B, Baudry, Jerome Y, Schuler, Mary A, Rienstra, Chad M
Published in Journal of biomolecular NMR (01.01.2011)
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Published in Journal of biomolecular NMR (01.01.2011)
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