El Hage K - Search Results

1

Extending Halogen-based Medicinal Chemistry to Proteins: IODO-INSULIN AS A CASE STUDY.

El Hage K, Pandyarajan V, Phillips NB, Smith BJ, Menting JG, Whittaker J, Lawrence MC, Meuwly M, Weiss MA. El Hage K, et al. J Biol Chem. 2016 Dec 30;291(53):27023-27041. doi: 10.1074/jbc.M116.761015. Epub 2016 Nov 14. J Biol Chem. 2016. PMID: 27875310 Free PMC article.

2

The Role of Water in the Stability of Wild-type and Mutant Insulin Dimers.

Raghunathan S, El Hage K, Desmond JL, Zhang L, Meuwly M. Raghunathan S, et al. Among authors: el hage k. J Phys Chem B. 2018 Jul 19;122(28):7038-7048. doi: 10.1021/acs.jpcb.8b04448. Epub 2018 Jul 3. J Phys Chem B. 2018. PMID: 29916244

3

From in silica to in silico: retention thermodynamics at solid-liquid interfaces.

El Hage K , Bemish RJ , Meuwly M . El Hage K , et al. Phys Chem Chem Phys. 2018 Jul 11;20(27):18610-18622. doi: 10.1039/c8cp02899k. Phys Chem Chem Phys. 2018. PMID: 29953146

4

A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations.

Hédin F, El Hage K, Meuwly M. Hédin F, et al. Among authors: el hage k. J Chem Inf Model. 2016 Aug 22;56(8):1479-89. doi: 10.1021/acs.jcim.6b00280. Epub 2016 Aug 5. J Chem Inf Model. 2016. PMID: 27438992

5

Molecular Mechanisms Underlying Solute Retention at Heterogeneous Interfaces.

El Hage K, Gupta PK, Bemish R, Meuwly M. El Hage K, et al. J Phys Chem Lett. 2017 Sep 21;8(18):4600-4607. doi: 10.1021/acs.jpclett.7b01966. Epub 2017 Sep 13. J Phys Chem Lett. 2017. PMID: 28872324

6

Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size.

El Hage K, Hédin F, Gupta PK, Meuwly M, Karplus M. El Hage K, et al. Elife. 2018 Jul 12;7:e35560. doi: 10.7554/eLife.35560. Elife. 2018. PMID: 29998846 Free PMC article.

7

Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin.

Pezzella M, El Hage K, Niesen MJM, Shin S, Willard AP, Meuwly M, Karplus M. Pezzella M, et al. Among authors: el hage k. J Phys Chem B. 2020 Jul 30;124(30):6540-6554. doi: 10.1021/acs.jpcb.0c04320. Epub 2020 Jul 20. J Phys Chem B. 2020. PMID: 32589026

8

Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations.

El Hage K, Bereau T, Jakobsen S, Meuwly M. El Hage K, et al. J Chem Theory Comput. 2016 Jul 12;12(7):3008-19. doi: 10.1021/acs.jctc.6b00202. Epub 2016 Jun 6. J Chem Theory Comput. 2016. PMID: 27158892

9

Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations.

Hédin F, El Hage K, Meuwly M. Hédin F, et al. Among authors: el hage k. J Chem Inf Model. 2017 Jan 23;57(1):102-103. doi: 10.1021/acs.jcim.6b00777. Epub 2017 Jan 5. J Chem Inf Model. 2017. PMID: 28054774 No abstract available.

10

Implications of short time scale dynamics on long time processes.

El Hage K, Brickel S, Hermelin S, Gaulier G, Schmidt C, Bonacina L, van Keulen SC, Bhattacharyya S, Chergui M, Hamm P, Rothlisberger U, Wolf JP, Meuwly M. El Hage K, et al. Struct Dyn. 2017 Dec 22;4(6):061507. doi: 10.1063/1.4996448. eCollection 2017 Nov. Struct Dyn. 2017. PMID: 29308419 Free PMC article. Review.

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