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Discovery of Small-Molecule Inhibitors of SARS-CoV-2 Proteins Using a Computational and Experimental Pipeline.
Lau EY, Negrete OA, Bennett WFD, Bennion BJ, Borucki M, Bourguet F, Epstein A, Franco M, Harmon B, He S, Jones D, Kim H, Kirshner D, Lao V, Lo J, McLoughlin K, Mosesso R, Murugesh DK, Saada EA, Segelke B, Stefan MA, Stevenson GA, Torres MW, Weilhammer DR, Wong S, Yang Y, Zemla A, Zhang X, Zhu F, Allen JE, Lightstone FC. Lau EY, et al. Among authors: jones d. Front Mol Biosci. 2021 Jul 9;8:678701. doi: 10.3389/fmolb.2021.678701. eCollection 2021. Front Mol Biosci. 2021. PMID: 34327214 Free PMC article.
Accelerators for Classical Molecular Dynamics Simulations of Biomolecules.
Jones D, Allen JE, Yang Y, Drew Bennett WF, Gokhale M, Moshiri N, Rosing TS. Jones D, et al. J Chem Theory Comput. 2022 Jul 12;18(7):4047-4069. doi: 10.1021/acs.jctc.1c01214. Epub 2022 Jun 16. J Chem Theory Comput. 2022. PMID: 35710099 Free PMC article. Review.
Clustering Protein Binding Pockets and Identifying Potential Drug Interactions: A Novel Ligand-Based Featurization Method.
Stevenson GA, Kirshner D, Bennion BJ, Yang Y, Zhang X, Zemla A, Torres MW, Epstein A, Jones D, Kim H, Bennett WFD, Wong SE, Allen JE, Lightstone FC. Stevenson GA, et al. Among authors: jones d. J Chem Inf Model. 2023 Nov 13;63(21):6655-6666. doi: 10.1021/acs.jcim.3c00722. Epub 2023 Oct 17. J Chem Inf Model. 2023. PMID: 37847557 Free PMC article.
Emergence of Long-Range Angular Correlations in Low-Multiplicity Proton-Proton Collisions.
Acharya S, Adamová D, Aglieri Rinella G, Aglietta L, Agnello M, Agrawal N, Ahammed Z, Ahmad S, Ahn SU, Ahuja I, Akindinov A, Al-Turany M, Aleksandrov D, Alessandro B, Alfanda HM, Alfaro Molina R, Ali B, Alici A, Alizadehvandchali N, Alkin A, Alme J, Alocco G, Alt T, Altamura AR, Altsybeev I, Alvarado JR, Anaam MN, Andrei C, Andreou N, Andronic A, Andronov E, Anguelov V, Antinori F, Antonioli P, Apadula N, Aphecetche L, Appelshäuser H, Arata C, Arcelli S, Aresti M, Arnaldi R, Arneiro JGMCA, Arsene IC, Arslandok M, Augustinus A, Averbeck R, Azmi MD, Baba H, Badalà A, Bae J, Baek YW, Bai X, Bailhache R, Bailung Y, Bala R, Balbino A, Baldisseri A, Balis B, Banerjee D, Banoo Z, Barile F, Barioglio L, Barlou M, Barman B, Barnaföldi GG, Barnby LS, Barreau E, Barret V, Barreto L, Bartels C, Barth K, Bartsch E, Bastid N, Basu S, Batigne G, Battistini D, Batyunya B, Bauri D, Bazo Alba JL, Bearden IG, Beattie C, Becht P, Behera D, Belikov I, Bell Hechavarria ADC, Bellini F, Bellwied R, Belokurova S, Beltran LGE, Beltran YAV, Bencedi G, Beole S, Berdnikov Y, Berdnikova A, Bergmann L, Besoiu MG, Betev L, Bhaduri PP, Bhasin A, Bhat MA, Bhattacharjee B, Bianchi L, Bianchi N, Bielčík J, Bielčíkov… See abstract for full author list ➔ Acharya S, et al. Among authors: jones dm. Phys Rev Lett. 2024 Apr 26;132(17):172302. doi: 10.1103/PhysRevLett.132.172302. Phys Rev Lett. 2024. PMID: 38728735
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