Rosta E - Search Results

1

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

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

2

Statistically optimal analysis of state-discretized trajectory data from multiple thermodynamic states.

Wu H, Mey AS, Rosta E, Noé F. Wu H, et al. Among authors: rosta e. J Chem Phys. 2014 Dec 7;141(21):214106. doi: 10.1063/1.4902240. J Chem Phys. 2014. PMID: 25481128

3

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: rosta e. J Chem Phys. 2017 Oct 21;147(15):152725. doi: 10.1063/1.5004774. J Chem Phys. 2017. PMID: 29055328

4

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: rosta e. 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

5

Limiting relaxation times from Markov state models.

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

6

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: rosta e. 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

7

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

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

8

Markov Models of Molecular Kinetics.

Noé F, Rosta E. Noé F, et al. Among authors: rosta e. J Chem Phys. 2019 Nov 21;151(19):190401. doi: 10.1063/1.5134029. J Chem Phys. 2019. PMID: 31757166 No abstract available.

9

Simulated tempering with irreversible Gibbs sampling techniques.

Faizi F, Buigues PJ, Deligiannidis G, Rosta E. Faizi F, et al. Among authors: rosta e. J Chem Phys. 2020 Dec 7;153(21):214111. doi: 10.1063/5.0025775. J Chem Phys. 2020. PMID: 33291930

10

A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations.

Pan X, Nam K, Epifanovsky E, Simmonett AC, Rosta E, Shao Y. Pan X, et al. Among authors: rosta e. J Chem Phys. 2021 Jan 14;154(2):024115. doi: 10.1063/5.0038120. J Chem Phys. 2021. PMID: 33445891 Free PMC article.

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