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Page 1
The seventh blind test of crystal structure prediction: structure ranking methods.
Hunnisett LM, Francia N, Nyman J, Abraham NS, Aitipamula S, Alkhidir T, Almehairbi M, Anelli A, Anstine DM, Anthony JE, Arnold JE, Bahrami F, Bellucci MA, Beran GJO, Bhardwaj RM, Bianco R, Bis JA, Boese AD, Bramley J, Braun DE, Butler PWV, Cadden J, Carino S, Červinka C, Chan EJ, Chang C, Clarke SM, Coles SJ, Cook CJ, Cooper RI, Darden T, Day GM, Deng W, Dietrich H, DiPasquale A, Dhokale B, van Eijck BP, Elsegood MRJ, Firaha D, Fu W, Fukuzawa K, Galanakis N, Goto H, Greenwell C, Guo R, Harter J, Helfferich J, Hoja J, Hone J, Hong R, Hušák M, Ikabata Y, Isayev O, Ishaque O, Jain V, Jin Y, Jing A, Johnson ER, Jones I, Jose KVJ, Kabova EA, Keates A, Kelly PF, Klimeš J, Kostková V, Li H, Lin X, List A, Liu C, Liu YM, Liu Z, Lončarić I, Lubach JW, Ludík J, Maryewski AA, Marom N, Matsui H, Mattei A, Mayo RA, Melkumov JW, Mladineo B, Mohamed S, Momenzadeh Abardeh Z, Muddana HS, Nakayama N, Nayal KS, Neumann MA, Nikhar R, Obata S, O'Connor D, Oganov AR, Okuwaki K, Otero-de-la-Roza A, Parkin S, Parunov A, Podeszwa R, Price AJA, Price LS, Price SL, Probert MR, Pulido A, Ramteke GR, Rehman AU, Reutzel-Edens SM, Rogal J, Ross MJ, Rumson AF, Sadiq G, Saeed ZM, Salimi A, Sasikumar K, Sek… See abstract for full author list ➔ Hunnisett LM, et al. Among authors: bellucci ma. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2024 Dec 1. doi: 10.1107/S2052520624008679. Online ahead of print. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2024. PMID: 39418598
Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series.
Hong RS, Mattei A, Sheikh AY, Bhardwaj RM, Bellucci MA, McDaniel KF, Pierce MO, Sun G, Li S, Wang L, Mondal S, Ji J, Borchardt TB. Hong RS, et al. Among authors: bellucci ma. J Chem Inf Model. 2021 Mar 22;61(3):1412-1426. doi: 10.1021/acs.jcim.0c01410. Epub 2021 Mar 4. J Chem Inf Model. 2021. PMID: 33661005
Tale of Two Polymorphs: Investigating the Structural Differences and Dynamic Relationship between Nirmatrelvir Solid Forms (Paxlovid).
Sadeghi MS, Guo R, Bellucci MA, Quino J, Buckle EL, Nisbet ML, Yang Z, Greenwell C, Gorka DE, Pickard Iv FC, Wood GPF, Sun G, Wen SH, Krzyzaniak JF, Meenan PA, Hancock BC, Yang XH. Sadeghi MS, et al. Among authors: bellucci ma. Mol Pharm. 2024 Aug 5;21(8):3800-3814. doi: 10.1021/acs.molpharmaceut.3c01074. Epub 2024 Jul 25. Mol Pharm. 2024. PMID: 39051563
Machine Learning Nucleation Collective Variables with Graph Neural Networks.
Dietrich FM, Advincula XR, Gobbo G, Bellucci MA, Salvalaglio M. Dietrich FM, et al. Among authors: bellucci ma. J Chem Theory Comput. 2024 Feb 27;20(4):1600-1611. doi: 10.1021/acs.jctc.3c00722. Epub 2023 Oct 25. J Chem Theory Comput. 2024. PMID: 37877821 Free PMC article.
Computational Modeling of the Disulfide Cross-Linking Reaction.
Hagras MA, Bellucci MA, Gobbo G, Marek RA, Trout BL. Hagras MA, et al. Among authors: bellucci ma. J Phys Chem B. 2020 Nov 5;124(44):9840-9851. doi: 10.1021/acs.jpcb.0c07510. Epub 2020 Oct 28. J Phys Chem B. 2020. PMID: 33111518
17 results