MacKerell AD Jr - Search Results

1

Identifying and Assessing Putative Allosteric Sites and Modulators for CXCR4 Predicted through Network Modeling and Site Identification by Ligand Competitive Saturation.

Inan T, Flinko R, Lewis GK, MacKerell AD Jr, Kurkcuoglu O. Inan T, et al. Among authors: mackerell ad jr. J Phys Chem B. 2024 Apr 22. doi: 10.1021/acs.jpcb.4c00925. Online ahead of print. J Phys Chem B. 2024. PMID: 38647430

2

Balancing Group I Monatomic Ion-Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field.

Nan Y, MacKerell AD Jr. Nan Y, et al. Among authors: mackerell ad jr. J Chem Theory Comput. 2024 Apr 23;20(8):3242-3257. doi: 10.1021/acs.jctc.3c01380. Epub 2024 Apr 8. J Chem Theory Comput. 2024. PMID: 38588064

3

Biomolecular dynamics in the 21st century.

Brooks CL 3rd, MacKerell AD Jr, Post CB, Nilsson L. Brooks CL 3rd, et al. Among authors: mackerell ad jr. Biochim Biophys Acta Gen Subj. 2024 Feb;1868(2):130534. doi: 10.1016/j.bbagen.2023.130534. Epub 2023 Dec 6. Biochim Biophys Acta Gen Subj. 2024. PMID: 38065235 Free article. Review.

4

Dendritic Cell-Mediated Cross-Priming by a Bispecific Neutralizing Antibody Boosts Cytotoxic T Cell Responses and Protects Mice against SARS-CoV-2.

Lázaro-Gorines R, Pérez P, Heras-Murillo I, Adán-Barrientos I, Albericio G, Astorgano D, Flores S, Luczkowiak J, Labiod N, Harwood SL, Segura-Tudela A, Rubio-Pérez L, Nugraha Y, Shang X, Li Y, Alfonso C, Adipietro KA, Abeyawardhane DL, Navarro R, Compte M, Yu W, MacKerell AD Jr, Sanz L, Weber DJ, Blanco FJ, Esteban M, Pozharski E, Godoy-Ruiz R, Muñoz IG, Delgado R, Sancho D, García-Arriaza J, Álvarez-Vallina L. Lázaro-Gorines R, et al. Among authors: mackerell ad jr. Adv Sci (Weinh). 2023 Dec;10(34):e2304818. doi: 10.1002/advs.202304818. Epub 2023 Oct 20. Adv Sci (Weinh). 2023. PMID: 37863812 Free PMC article.

5

Non-β Lactam Inhibitors of the Serine β-Lactamase blaCTX-M15 in Drug-Resistant Salmonella typhi.

Ahmad F, Parvaiz N, MacKerell AD Jr, Azam SS. Ahmad F, et al. Among authors: mackerell ad jr. J Chem Inf Model. 2023 Nov 13;63(21):6681-6695. doi: 10.1021/acs.jcim.3c00780. Epub 2023 Oct 17. J Chem Inf Model. 2023. PMID: 37847018

6

Combining SILCS and Artificial Intelligence for High-Throughput Prediction of the Passive Permeability of Drug Molecules.

Pandey P, MacKerell AD Jr. Pandey P, et al. Among authors: mackerell ad jr. J Chem Inf Model. 2023 Sep 25;63(18):5903-5915. doi: 10.1021/acs.jcim.3c00514. Epub 2023 Sep 8. J Chem Inf Model. 2023. PMID: 37682640

7

Nitro-benzylideneoxymorphone, a bifunctional mu and delta opioid receptor ligand with high mu opioid receptor efficacy.

Olson KM, Devereaux AL, Chatterjee P, Saldaña-Shumaker SL, Shafer A, Plotkin A, Kandasamy R, MacKerell AD Jr, Traynor JR, Cunningham CW. Olson KM, et al. Among authors: mackerell ad jr. Front Pharmacol. 2023 Jul 3;14:1230053. doi: 10.3389/fphar.2023.1230053. eCollection 2023. Front Pharmacol. 2023. PMID: 37469877 Free PMC article.

8

Influence of Mg²⁺ Distribution on the Stability of Folded States of the Twister Ribozyme Revealed Using Grand Canonical Monte Carlo and Generative Deep Learning Enhanced Sampling.

Sengul MY, MacKerell AD Jr. Sengul MY, et al. Among authors: mackerell ad jr. ACS Omega. 2023 May 24;8(22):19532-19546. doi: 10.1021/acsomega.3c00931. eCollection 2023 Jun 6. ACS Omega. 2023. PMID: 37305323 Free PMC article.

9

Integrated Covalent Drug Design Workflow Using Site Identification by Ligand Competitive Saturation.

Yu W, Weber DJ, MacKerell AD Jr. Yu W, et al. Among authors: mackerell ad jr. J Chem Theory Comput. 2023 May 23;19(10):3007-3021. doi: 10.1021/acs.jctc.3c00232. Epub 2023 Apr 28. J Chem Theory Comput. 2023. PMID: 37115781

10

GPU-specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations.

Zhao M, Kognole AA, Jo S, Tao A, Hazel A, MacKerell AD Jr. Zhao M, et al. Among authors: mackerell ad jr. J Comput Chem. 2023 Jul 30;44(20):1719-1732. doi: 10.1002/jcc.27121. Epub 2023 Apr 24. J Comput Chem. 2023. PMID: 37093676

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