Tribello GA - Search Results

1

Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies.

Evans R, Hovan L, Tribello GA, Cossins BP, Estarellas C, Gervasio FL. Evans R, et al. Among authors: tribello ga. J Chem Theory Comput. 2020 Jul 14;16(7):4641-4654. doi: 10.1021/acs.jctc.0c00075. Epub 2020 Jun 4. J Chem Theory Comput. 2020. PMID: 32427471 Free PMC article.

2

Probing the Unfolded Configurations of a β-Hairpin Using Sketch-Map.

Ardevol A, Tribello GA, Ceriotti M, Parrinello M. Ardevol A, et al. Among authors: tribello ga. J Chem Theory Comput. 2015 Mar 10;11(3):1086-93. doi: 10.1021/ct500950z. J Chem Theory Comput. 2015. PMID: 26579758

3

Transient Polymorphism in NaCl.

Giberti F, Tribello GA, Parrinello M. Giberti F, et al. Among authors: tribello ga. J Chem Theory Comput. 2013 Jun 11;9(6):2526-30. doi: 10.1021/ct4002027. Epub 2013 May 8. J Chem Theory Comput. 2013. PMID: 26583849

4

General Protein Data Bank-Based Collective Variables for Protein Folding.

Ardevol A, Palazzesi F, Tribello GA, Parrinello M. Ardevol A, et al. Among authors: tribello ga. J Chem Theory Comput. 2016 Jan 12;12(1):29-35. doi: 10.1021/acs.jctc.5b00714. Epub 2015 Dec 21. J Chem Theory Comput. 2016. PMID: 26632859

5

Analyzing and Driving Cluster Formation in Atomistic Simulations.

Tribello GA, Giberti F, Sosso GC, Salvalaglio M, Parrinello M. Tribello GA, et al. J Chem Theory Comput. 2017 Mar 14;13(3):1317-1327. doi: 10.1021/acs.jctc.6b01073. Epub 2017 Feb 8. J Chem Theory Comput. 2017. PMID: 28121147

6

Nucleation of Molecular Crystals Driven by Relative Information Entropy.

Gobbo G, Bellucci MA, Tribello GA, Ciccotti G, Trout BL. Gobbo G, et al. Among authors: tribello ga. J Chem Theory Comput. 2018 Feb 13;14(2):959-972. doi: 10.1021/acs.jctc.7b01027. Epub 2018 Jan 10. J Chem Theory Comput. 2018. PMID: 29272581

7

Promoting transparency and reproducibility in enhanced molecular simulations.

PLUMED consortium. PLUMED consortium. Nat Methods. 2019 Aug;16(8):670-673. doi: 10.1038/s41592-019-0506-8. Nat Methods. 2019. PMID: 31363226 Free article. No abstract available.

8

Iterative Unbiasing of Quasi-Equilibrium Sampling.

Giberti F, Cheng B, Tribello GA, Ceriotti M. Giberti F, et al. Among authors: tribello ga. J Chem Theory Comput. 2020 Jan 14;16(1):100-107. doi: 10.1021/acs.jctc.9b00907. Epub 2019 Dec 5. J Chem Theory Comput. 2020. PMID: 31743021

9

Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps.

Giberti F, Tribello GA, Ceriotti M. Giberti F, et al. Among authors: tribello ga. J Chem Theory Comput. 2021 Jun 8;17(6):3292-3308. doi: 10.1021/acs.jctc.0c01177. Epub 2021 May 18. J Chem Theory Comput. 2021. PMID: 34003008

10

Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation.

Blow KE, Tribello GA, Sosso GC, Quigley D. Blow KE, et al. Among authors: tribello ga. J Chem Phys. 2023 Jun 14;158(22):224102. doi: 10.1063/5.0152343. J Chem Phys. 2023. PMID: 37290068

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