Darve EF - Search Results

1

Erratum: "Investigating the role of non-covalent interactions in conformation and assembly of triazine-based sequence-defined polymers" [J. Chem. Phys. 149, 072330 (2018)].

Ahn SH, Grate JW, Darve EF. Ahn SH, et al. Among authors: darve ef. J Chem Phys. 2019 May 7;150(17):179901. doi: 10.1063/1.5099377. J Chem Phys. 2019. PMID: 31067890 Free article. No abstract available.

2

A comparison of weighted ensemble and Markov state model methodologies.

Feng H, Costaouec R, Darve E, Izaguirre JA. Feng H, et al. J Chem Phys. 2015 Jun 7;142(21):214113. doi: 10.1063/1.4921890. J Chem Phys. 2015. PMID: 26049485 Free PMC article.

3

Computing the non-Markovian coarse-grained interactions derived from the Mori-Zwanzig formalism in molecular systems: Application to polymer melts.

Li Z, Lee HS, Darve E, Karniadakis GE. Li Z, et al. J Chem Phys. 2017 Jan 7;146(1):014104. doi: 10.1063/1.4973347. J Chem Phys. 2017. PMID: 28063444

4

Efficiently sampling conformations and pathways using the concurrent adaptive sampling (CAS) algorithm.

Ahn SH, Grate JW, Darve EF. Ahn SH, et al. Among authors: darve ef. J Chem Phys. 2017 Aug 21;147(7):074115. doi: 10.1063/1.4999097. J Chem Phys. 2017. PMID: 28830168 Free article.

5

Investigating the role of non-covalent interactions in conformation and assembly of triazine-based sequence-defined polymers.

Ahn SH, Grate JW, Darve EF. Ahn SH, et al. Among authors: darve ef. J Chem Phys. 2018 Aug 21;149(7):072330. doi: 10.1063/1.5024552. J Chem Phys. 2018. PMID: 30134719 Free article.

6

The multi-dimensional generalized Langevin equation for conformational motion of proteins.

Lee HS, Ahn SH, Darve EF. Lee HS, et al. Among authors: darve ef. J Chem Phys. 2019 May 7;150(17):174113. doi: 10.1063/1.5055573. J Chem Phys. 2019. PMID: 31067888 Free article.

7

Assessing the efficiency of free energy calculation methods.

Rodriguez-Gomez D, Darve E, Pohorille A. Rodriguez-Gomez D, et al. J Chem Phys. 2004 Feb 22;120(8):3563-78. doi: 10.1063/1.1642607. J Chem Phys. 2004. PMID: 15268518

8

Adaptive biasing force method for scalar and vector free energy calculations.

Darve E, Rodríguez-Gómez D, Pohorille A. Darve E, et al. J Chem Phys. 2008 Apr 14;128(14):144120. doi: 10.1063/1.2829861. J Chem Phys. 2008. PMID: 18412436

9

Molecular dynamics simulation of electro-osmotic flows in rough wall nanochannels.

Kim D, Darve E. Kim D, et al. Phys Rev E Stat Nonlin Soft Matter Phys. 2006 May;73(5 Pt 1):051203. doi: 10.1103/PhysRevE.73.051203. Epub 2006 May 9. Phys Rev E Stat Nonlin Soft Matter Phys. 2006. PMID: 16802924

10

AWE-WQ: fast-forwarding molecular dynamics using the accelerated weighted ensemble.

Abdul-Wahid B, Feng H, Rajan D, Costaouec R, Darve E, Thain D, Izaguirre JA. Abdul-Wahid B, et al. J Chem Inf Model. 2014 Oct 27;54(10):3033-43. doi: 10.1021/ci500321g. Epub 2014 Sep 24. J Chem Inf Model. 2014. PMID: 25207854 Free PMC article.

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