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Conception de médicaments assistée par ordinateur

Probing the Dynamic Structure−Function and Structure-Free Energy Relationships of the Coronavirus Main Protease with Biodynamics Theory.
Wan, H. Aravamuthan, V, Pearlstein R. ACS Pharmacol. Transl. Sci. 2020 Nov 6;3(6):1111-1143.

Structure-Based and Property-Driven Optimization of N‐Aryl Imidazoles toward Potent and Selective Oral RORγt Inhibitors.
Hoegenauer K, Kallen J, Jimenez-Nunez E, Strang R, Ertl P, Cooke NG, Hintermann S, Voegtle M, Betschart C, McKay DJJ, Wagner J, Ottl J, Beerli C, Billich A, Dawson J, Kaupmann K, Streiff M, Gobeau N, Harlfinger S, Stringer R, Guntermann C. J. Med. Chem. 2019 Dec 12;62(23): 10816-10832.

Building New Bridges between in Vitro and in Vivo in Early Drug Discovery: Where Molecular Modeling Meets Systems Biology.
Pearlstein RA, McKay DJJ, Hornak V, Dickson C, Golosov A, Harrison T, Velez-Vega C, Duca J. Current Topics in Medicinal Chemistry, 2017;17:1-21.

Estimation of Solvation Entropy and Enthalpy via Analysis of Water Oxygen–Hydrogen Correlations.
Velez-Vega, C. McKay DJJ, Kurtzman T, Aravamuthan V, Pearlstein RA, Duca JS. J. Chem. Theory Comput. 2015 November 10; 11(11): 5090–5102.

Time-Averaged Distributions of Solute and Solvent Motions: Exploring Proton Wires of GFP and PfM2DH
Velez-Vega C, McKay DJJ, Aravamuthan V, Pearlstein R, Duca J. J. Chem. Inf. Model. 2014 Nov 18;54(12):3344-3361.

Mécanismes de l’immunité innée

Interferon-independent STING signaling promotes resistance to HSV-1 in vivo.
Yamashiro LH, Wilson SC, Morrison HM, Karalis V, Chung JJ, Chen KJ, Bateup HS, Szpara ML, Lee AY, Cox JS, Vance RE. Nat Commun. 2020 Jul 7;11(1):3382. doi: 10.1038/s41467-020-17156-x.

Gasdermin E suppresses tumour growth by activating anti-tumour immunity.
Zhang Z, Zhang Y, Xia S, Kong Q, Li S, Liu X, Junqueira C, Meza-Sosa KF, Mok TMY, Ansara J, Sengupta S, Yao Y, Wu H, Lieberman J. Nature. 2020 Mar;579(7799):415-420. doi: 10.1038/s41586-020-2071-9.

Structural Mechanism for GSDMD Targeting by Autoprocessed Caspases in Pyroptosis.
Wang K, Sun Q, Zhong X, Zeng M, Zeng H, Shi X, Li Z, Wang Y, Zhao Q, Shao F, Ding J. Cell. 2020 Mar 5;180(5):941-955.

Molecular mechanism for NLRP6 inflammasome assembly and activation.
Shen C, Lu A, Xie WJ, Ruan J, Negro R, Egelman EH, Fu TM, Wu H. Proc Natl Acad Sci USA. 2019 Feb 5;116(6):2052-2057.

Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression.
Lama L, Adura C, Xie W, Tomita D, Kamei T, Kuryavyi V, Gogakos T, Steinberg JI, Miller M, Ramos-Espiritu L, Asano Y, Hashizume S, Aida J, Imaeda T, Okamoto R, Jennings AJ, Michino M, Kuroita T, Stamford A, Gao P, Meinke P, Glickman JF, Patel DJ, Tuschl T. Nat Commun. 2019 May 21;10(1):2261.

Structural mechanism for NEK7-licensed activation of NLRP3 inflammasome.
Sharif H, Wang L, Wang WL, Magupalli VG, Andreeva L, Qiao Q, Hauenstein AV, Wu Z, Núñez G, Mao Y, Wu H. Nature. 2019 Jun;570(7761):338-343.

Human cGAS catalytic domain has an additional DNA-binding interface that enhances enzymatic activity and liquid-phase condensation.
Xie W, Lama L, Adura C, Tomita D, Glickman JF, Tuschl T, Patel DJ. Proc Natl Acad Sci USA. 2019 Jun 11;116(24):11946-11955.

Cryo-EM structure of the gasdermin A3 membrane pore.
Ruan J, Xia S, Liu X, Lieberman J, Wu H. Nature. 2018 May;557(7703):62-67.

Nlrp9b inflammasome restricts rotavirus infection in intestinal epithelial cells.
Zhu S, Ding S, Wang P, Wei Z, Pan W, Palm NW, Yang Y, Yu H, Li HB, Wang G, Lei X, de Zoete MR, Zhao J, Zheng Y, Chen H, Zhao Y, Jurado KA, Feng N, Shan L, Kluger Y, Lu J, Abraham C, Fikrig E, Greenberg HB, Flavell RA. Nature. 2017 Jun 29;546(7660):667-670.

Pore-forming activity and structural autoinhibition of the gasdermin family.
Ding J, Wang K, Liu W, She Y, Sun Q, Shi J, Sun H, Wang DC, Shao F. Nature. 2016 Jul 7;535(7610):111-6.

Inflammasome-activated gasdermin D causes pyroptosis by forming membrane pores.
Liu X, Zhang Z, Ruan J, Pan Y, Magupalli VG, Wu H, Lieberman J. Nature. 2016 Jul 7;535(7610):153-8.

The DNA-sensing AIM2 inflammasome controls radiation-induced cell death and tissue injury.
Hu B, Jin C, Li HB, Tong J, Ouyang X, Cetinbas NM, Zhu S, Strowig T, Lam FC, Zhao C, Henao-Mejia J, Yilmaz O, Fitzgerald KA, Eisenbarth SC, Elinav E, Flavell RA. Science. 2016 Nov 11;354(6313):765-76.

Functional degradation: A mechanism of NLRP1 inflammasome activation by diverse pathogen enzymes.
Sandstrom, A., Mitchell, P.S., Goers, L., Mu, E.W., Lesser, C.F., and Vance, R.E. (2019). Science. 2019 Apr 5;364(6435).

A bioorthogonal system reveals antitumour immune function of pyroptosis.
Wang, Q., Wang, Y., Ding, J., Wang, C., Zhou, X., Gao, W., Huang, H., Shao, F., and Liu, Z. Nature. 2020 Mar;579(7799):421-426.