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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: abraham ns. 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
The seventh blind test of crystal structure prediction: structure generation methods.
Hunnisett LM, Nyman J, Francia N, Abraham NS, Adjiman CS, Aitipamula S, Alkhidir T, Almehairbi M, Anelli A, Anstine DM, Anthony JE, Arnold JE, Bahrami F, Bellucci MA, Bhardwaj RM, Bier I, Bis JA, Boese AD, Bowskill DH, Bramley J, Brandenburg JG, Braun DE, Butler PWV, Cadden J, Carino S, Chan EJ, Chang C, Cheng B, Clarke SM, Coles SJ, Cooper RI, Couch R, Cuadrado R, Darden T, Day GM, Dietrich H, Ding Y, DiPasquale A, Dhokale B, van Eijck BP, Elsegood MRJ, Firaha D, Fu W, Fukuzawa K, Glover J, Goto H, Greenwell C, Guo R, Harter J, Helfferich J, Hofmann DWM, Hoja J, Hone J, Hong R, Hutchison G, Ikabata Y, Isayev O, Ishaque O, Jain V, Jin Y, Jing A, Johnson ER, Jones I, Jose KVJ, Kabova EA, Keates A, Kelly PF, Khakimov D, Konstantinopoulos S, Kuleshova LN, Li H, Lin X, List A, Liu C, Liu YM, Liu Z, Liu ZP, Lubach JW, Marom N, Maryewski AA, Matsui H, Mattei A, Mayo RA, Melkumov JW, 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, Pantelides CC, Parkin S, Pickard CJ, Pilia L, Pivina T, Podeszwa R, Price AJA, Price LS, Price SL, Probert MR, Pulido A, Ramteke GR, Rehman AU, Reutze… See abstract for full author list ➔ Hunnisett LM, et al. Among authors: abraham ns. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2024 Dec 1. doi: 10.1107/S2052520624007492. Online ahead of print. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2024. PMID: 39405196
Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields.
Mattei A, Hong RS, Dietrich H, Firaha D, Helfferich J, Liu YM, Sasikumar K, Abraham NS, Miglani Bhardwaj R, Neumann MA, Sheikh AY. Mattei A, et al. Among authors: abraham ns. J Chem Theory Comput. 2022 Sep 13;18(9):5725-5738. doi: 10.1021/acs.jctc.2c00451. Epub 2022 Aug 5. J Chem Theory Comput. 2022. PMID: 35930763 Free PMC article.
Implications of the Conformationally Flexible, Macrocyclic Structure of the First-Generation, Direct-Acting Anti-Viral Paritaprevir on Its Solid Form Complexity and Chameleonic Behavior.
Sheikh AY, Mattei A, Miglani Bhardwaj R, Hong RS, Abraham NS, Schneider-Rauber G, Engstrom KM, Diwan M, Henry RF, Gao Y, Juarez V, Jordan E, DeGoey DA, Hutchins CW. Sheikh AY, et al. Among authors: abraham ns. J Am Chem Soc. 2021 Oct 27;143(42):17479-17491. doi: 10.1021/jacs.1c06837. Epub 2021 Oct 12. J Am Chem Soc. 2021. PMID: 34637297
Protective Polymer Coatings for High-Throughput, High-Purity Cellular Isolation.
Romero G, Lilly JJ, Abraham NS, Shin HY, Balasubramaniam V, Izumi T, Berron BJ. Romero G, et al. Among authors: abraham ns. ACS Appl Mater Interfaces. 2015 Aug 19;7(32):17598-602. doi: 10.1021/acsami.5b06298. Epub 2015 Aug 7. ACS Appl Mater Interfaces. 2015. PMID: 26244409 Free PMC article.
Discovery of Potent and Orally Bioavailable Pyrimidine Amide cGAS Inhibitors via Structure-Guided Hybridization.
Cyr P, Fader LD, Burch JD, Pike KA, Sietsema DV, Boily MO, Ciblat S, Sgarioto N, Skeldon AM, Gaudreault S, Le Gros P, Dumais V, McKay DJJ, Abraham NS, Seliniotakis R, Beveridge RE. Cyr P, et al. Among authors: abraham ns. ACS Med Chem Lett. 2024 Nov 25;15(12):2201-2209. doi: 10.1021/acsmedchemlett.4c00471. eCollection 2024 Dec 12. ACS Med Chem Lett. 2024. PMID: 39691514
108 results