Rosta E - Search Results

1

Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics.

Badaoui M, Buigues PJ, Berta D, Mandana GM, Gu H, Földes T, Dickson CJ, Hornak V, Kato M, Molteni C, Parsons S, Rosta E. Badaoui M, et al. Among authors: rosta e. J Chem Theory Comput. 2022 Apr 12;18(4):2543-2555. doi: 10.1021/acs.jctc.1c00924. Epub 2022 Feb 23. J Chem Theory Comput. 2022. PMID: 35195418 Free PMC article.

2

On the Origins of the Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in S(N)2 Reactions.

Rosta E, Warshel A. Rosta E, et al. J Chem Theory Comput. 2012;8(10):3574-3585. doi: 10.1021/ct2009329. Epub 2012 Mar 29. J Chem Theory Comput. 2012. PMID: 23329895 Free PMC article.

3

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

4

Free energies from dynamic weighted histogram analysis using unbiased Markov state model.

Rosta E, Hummer G. Rosta E, et al. J Chem Theory Comput. 2015 Jan 13;11(1):276-85. doi: 10.1021/ct500719p. Epub 2014 Dec 23. J Chem Theory Comput. 2015. PMID: 26574225

5

Understanding the Mechanism of the Hydrogen Abstraction from Arachidonic Acid Catalyzed by the Human Enzyme 15-Lipoxygenase-2. A Quantum Mechanics/Molecular Mechanics Free Energy Simulation.

Suardíaz R, Jambrina PG, Masgrau L, González-Lafont À, Rosta E, Lluch JM. Suardíaz R, et al. Among authors: rosta e. J Chem Theory Comput. 2016 Apr 12;12(4):2079-90. doi: 10.1021/acs.jctc.5b01236. Epub 2016 Mar 9. J Chem Theory Comput. 2016. PMID: 26918937

6

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

7

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

8

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

9

Organocatalytic Access to a cis-Cyclopentyl-γ-amino Acid: An Intriguing Model of Selectivity and Formation of a Stable 10/12-Helix from the Corresponding γ/α-Peptide.

Fanelli R, Berta D, Földes T, Rosta E, Atkinson RA, Hofmann HJ, Shankland K, Cobb AJA. Fanelli R, et al. Among authors: rosta e. J Am Chem Soc. 2020 Jan 22;142(3):1382-1393. doi: 10.1021/jacs.9b10861. Epub 2019 Dec 23. J Am Chem Soc. 2020. PMID: 31820966 Free article.

10

Host-Guest Chemistry Meets Electrocatalysis: Cucurbit[6]uril on a Au Surface as a Hybrid System in CO₂ Reduction.

Wagner A, Ly KH, Heidary N, Szabó I, Földes T, Assaf KI, Barrow SJ, Sokołowski K, Al-Hada M, Kornienko N, Kuehnel MF, Rosta E, Zebger I, Nau WM, Scherman OA, Reisner E. Wagner A, et al. Among authors: rosta e. ACS Catal. 2020 Jan 3;10(1):751-761. doi: 10.1021/acscatal.9b04221. Epub 2019 Nov 20. ACS Catal. 2020. PMID: 31929948 Free PMC article.

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Article Language

Species

Sex

Age

Other

99 results

Search Page

Filters