Kells A - Search Results

1

Peptide dimerization-dissociation rates from replica exchange molecular dynamics.

Leahy CT, Kells A, Hummer G, Buchete NV, Rosta E. Leahy CT, et al. Among authors: kells a. J Chem Phys. 2017 Oct 21;147(15):152725. doi: 10.1063/1.5004774. J Chem Phys. 2017. PMID: 29055328

2

Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations.

Stelzl LS, Kells A, Rosta E, Hummer G. Stelzl LS, et al. Among authors: kells a. J Chem Theory Comput. 2017 Dec 12;13(12):6328-6342. doi: 10.1021/acs.jctc.7b00373. Epub 2017 Nov 9. J Chem Theory Comput. 2017. PMID: 29059525

3

Limiting relaxation times from Markov state models.

Kells A, Annibale A, Rosta E. Kells A, et al. J Chem Phys. 2018 Aug 21;149(7):072324. doi: 10.1063/1.5027203. J Chem Phys. 2018. PMID: 30134666

4

Calculating Kinetic Rates and Membrane Permeability from Biased Simulations.

Badaoui M, Kells A, Molteni C, Dickson CJ, Hornak V, Rosta E. Badaoui M, et al. Among authors: kells a. J Phys Chem B. 2018 Dec 13;122(49):11571-11578. doi: 10.1021/acs.jpcb.8b07442. Epub 2018 Oct 22. J Phys Chem B. 2018. PMID: 30247032

5

Mean first passage times in variational coarse graining using Markov state models.

Kells A, Mihálka ZÉ, Annibale A, Rosta E. Kells A, et al. J Chem Phys. 2019 Apr 7;150(13):134107. doi: 10.1063/1.5083924. J Chem Phys. 2019. PMID: 30954057

6

Can One Trust Kinetic and Thermodynamic Observables from Biased Metadynamics Simulations?: Detailed Quantitative Benchmarks on Millimolar Drug Fragment Dissociation.

Pramanik D, Smith Z, Kells A, Tiwary P. Pramanik D, et al. Among authors: kells a. J Phys Chem B. 2019 May 2;123(17):3672-3678. doi: 10.1021/acs.jpcb.9b01813. Epub 2019 Apr 22. J Phys Chem B. 2019. PMID: 30974941

7

Correlation functions, mean first passage times, and the Kemeny constant.

Kells A, Koskin V, Rosta E, Annibale A. Kells A, et al. J Chem Phys. 2020 Mar 14;152(10):104108. doi: 10.1063/1.5143504. J Chem Phys. 2020. PMID: 32171226

8

Variational kinetic clustering of complex networks.

Koskin V, Kells A, Clayton J, Hartmann AK, Annibale A, Rosta E. Koskin V, et al. Among authors: kells a. J Chem Phys. 2023 Mar 14;158(10):104112. doi: 10.1063/5.0105099. J Chem Phys. 2023. PMID: 36922127

9

No influence of steady-state postural changes on cerebrovascular compliance in humans.

Kells A, Moir M, Coombs G, D'Souza A, Klassen S, Al-Khazraji B, Shoemaker J. Kells A, et al. Appl Physiol Nutr Metab. 2024 Sep 1;49(9):1210-1216. doi: 10.1139/apnm-2023-0447. Epub 2024 May 22. Appl Physiol Nutr Metab. 2024. PMID: 38776557

10

Escalating Surgical Treatment for Left Ventricular Assist Device Infection and Expected Mortality: Clinical Risk Prediction Score.

Finnan MJ, Chi D, Chiang SN, Vader JM, Cabrera NL, Kells AF, Masood MF, Kotkar KD, Fox IK. Finnan MJ, et al. Among authors: kells af. J Am Coll Surg. 2024 Sep 1;239(3):263-275. doi: 10.1097/XCS.0000000000001096. Epub 2024 Aug 15. J Am Coll Surg. 2024. PMID: 38651731

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