McCammon JA - Search Results

1

Targeting Tuberculosis: Novel Scaffolds for Inhibiting Cytochrome bd Oxidase.

Seitz C, Ahn SH, Wei H, Kyte M, Cook GM, Krause KL, McCammon JA. Seitz C, et al. Among authors: mccammon ja. J Chem Inf Model. 2024 Jul 8;64(13):5232-5241. doi: 10.1021/acs.jcim.4c00344. Epub 2024 Jun 14. J Chem Inf Model. 2024. PMID: 38874541

2

Simulation of electrostatic and hydrodynamic properties of Serratia endonuclease.

Antosiewicz J, Miller MD, Krause KL, McCammon JA. Antosiewicz J, et al. Among authors: mccammon ja. Biopolymers. 1997 Apr 5;41(4):443-50. doi: 10.1002/(SICI)1097-0282(19970405)41:4<443::AID-BIP8>3.0.CO;2-M. Biopolymers. 1997. PMID: 9080779

3

CrystalDock: a novel approach to fragment-based drug design.

Durrant JD, Friedman AJ, McCammon JA. Durrant JD, et al. Among authors: mccammon ja. J Chem Inf Model. 2011 Oct 24;51(10):2573-80. doi: 10.1021/ci200357y. Epub 2011 Oct 5. J Chem Inf Model. 2011. PMID: 21910501 Free PMC article.

4

Multiscale Simulations Examining Glycan Shield Effects on Drug Binding to Influenza Neuraminidase.

Seitz C, Casalino L, Konecny R, Huber G, Amaro RE, McCammon JA. Seitz C, et al. Among authors: mccammon ja. Biophys J. 2020 Dec 1;119(11):2275-2289. doi: 10.1016/j.bpj.2020.10.024. Epub 2020 Oct 31. Biophys J. 2020. PMID: 33130120 Free PMC article.

5

A glycan gate controls opening of the SARS-CoV-2 spike protein.

Sztain T, Ahn SH, Bogetti AT, Casalino L, Goldsmith JA, Seitz E, McCool RS, Kearns FL, Acosta-Reyes F, Maji S, Mashayekhi G, McCammon JA, Ourmazd A, Frank J, McLellan JS, Chong LT, Amaro RE. Sztain T, et al. Among authors: mccammon ja. bioRxiv [Preprint]. 2021 May 17:2021.02.15.431212. doi: 10.1101/2021.02.15.431212. bioRxiv. 2021. Update in: Nat Chem. 2021 Oct;13(10):963-968. doi: 10.1038/s41557-021-00758-3 PMID: 33619492 Free PMC article. Updated. Preprint.

6

Elucidation of Cryptic and Allosteric Pockets within the SARS-CoV-2 Main Protease.

Sztain T, Amaro R, McCammon JA. Sztain T, et al. Among authors: mccammon ja. J Chem Inf Model. 2021 Jul 26;61(7):3495-3501. doi: 10.1021/acs.jcim.1c00140. Epub 2021 May 3. J Chem Inf Model. 2021. PMID: 33939913 Free PMC article.

7

Characterizing protein kinase A (PKA) subunits as macromolecular regulators of PKA RIα liquid-liquid phase separation.

Ahn SH, Qin S, Zhang JZ, McCammon JA, Zhang J, Zhou HX. Ahn SH, et al. Among authors: mccammon ja. J Chem Phys. 2021 Jun 14;154(22):221101. doi: 10.1063/5.0049810. J Chem Phys. 2021. PMID: 34241191 Free PMC article. No abstract available.

8

A glycan gate controls opening of the SARS-CoV-2 spike protein.

Sztain T, Ahn SH, Bogetti AT, Casalino L, Goldsmith JA, Seitz E, McCool RS, Kearns FL, Acosta-Reyes F, Maji S, Mashayekhi G, McCammon JA, Ourmazd A, Frank J, McLellan JS, Chong LT, Amaro RE. Sztain T, et al. Among authors: mccammon ja. Nat Chem. 2021 Oct;13(10):963-968. doi: 10.1038/s41557-021-00758-3. Epub 2021 Aug 19. Nat Chem. 2021. PMID: 34413500 Free PMC article.

9

Data for molecular dynamics simulations of Escherichia coli cytochrome bd oxidase with the Amber force field.

Ahn SH, Seitz C, Cruzeiro VWD, McCammon JA, Götz AW. Ahn SH, et al. Among authors: mccammon ja. Data Brief. 2021 Sep 23;38:107401. doi: 10.1016/j.dib.2021.107401. eCollection 2021 Oct. Data Brief. 2021. PMID: 34621930 Free PMC article.

10

Gaussian-Accelerated Molecular Dynamics with the Weighted Ensemble Method: A Hybrid Method Improves Thermodynamic and Kinetic Sampling.

Ahn SH, Ojha AA, Amaro RE, McCammon JA. Ahn SH, et al. Among authors: mccammon ja. J Chem Theory Comput. 2021 Dec 14;17(12):7938-7951. doi: 10.1021/acs.jctc.1c00770. Epub 2021 Nov 30. J Chem Theory Comput. 2021. PMID: 34844409 Free PMC article.

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