Rahaman O - Search Results

1

Development of a ReaxFF reactive force field for aqueous chloride and copper chloride.

Rahaman O, van Duin AC, Bryantsev VS, Mueller JE, Solares SD, Goddard WA 3rd, Doren DJ. Rahaman O, et al. J Phys Chem A. 2010 Mar 18;114(10):3556-68. doi: 10.1021/jp9090415. J Phys Chem A. 2010. PMID: 20180586 Free article.

2

Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases.

van Duin AC, Bryantsev VS, Diallo MS, Goddard WA, Rahaman O, Doren DJ, Raymand D, Hermansson K. van Duin AC, et al. Among authors: rahaman o. J Phys Chem A. 2010 Sep 9;114(35):9507-14. doi: 10.1021/jp102272z. J Phys Chem A. 2010. PMID: 20707333 Free PMC article.

3

Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization.

Rahaman O, van Duin AC, Goddard WA 3rd, Doren DJ. Rahaman O, et al. J Phys Chem B. 2011 Jan 20;115(2):249-61. doi: 10.1021/jp108642r. Epub 2010 Dec 17. J Phys Chem B. 2011. PMID: 21166434 Free PMC article.

4

Evaluation of several two-step scoring functions based on linear interaction energy, effective ligand size, and empirical pair potentials for prediction of protein-ligand binding geometry and free energy.

Rahaman O, Estrada TP, Doren DJ, Taufer M, Brooks CL 3rd, Armen RS. Rahaman O, et al. J Chem Inf Model. 2011 Sep 26;51(9):2047-65. doi: 10.1021/ci1003009. Epub 2011 Jun 6. J Chem Inf Model. 2011. PMID: 21644546 Free PMC article.

5

Molecular dynamics simulations of a DMPC bilayer using nonadditive interaction models.

Davis JE, Rahaman O, Patel S. Davis JE, et al. Among authors: rahaman o. Biophys J. 2009 Jan;96(2):385-402. doi: 10.1016/j.bpj.2008.09.048. Biophys J. 2009. PMID: 19167291 Free PMC article.

6

Configurational Disorder of Water Hydrogen-Bond Network at the Protein Dynamical Transition.

Rahaman O, Kalimeri M, Katava M, Paciaroni A, Sterpone F. Rahaman O, et al. J Phys Chem B. 2017 Jul 20;121(28):6792-6798. doi: 10.1021/acs.jpcb.7b03888. Epub 2017 Jul 5. J Phys Chem B. 2017. PMID: 28635287

7

Role of Internal Water on Protein Thermal Stability: The Case of Homologous G Domains.

Rahaman O, Kalimeri M, Melchionna S, Hénin J, Sterpone F. Rahaman O, et al. J Phys Chem B. 2015 Jul 23;119(29):8939-49. doi: 10.1021/jp507571u. Epub 2014 Oct 15. J Phys Chem B. 2015. PMID: 25317828 Free PMC article.

8

How conformational flexibility stabilizes the hyperthermophilic elongation factor G-domain.

Kalimeri M, Rahaman O, Melchionna S, Sterpone F. Kalimeri M, et al. Among authors: rahaman o. J Phys Chem B. 2013 Nov 7;117(44):13775-85. doi: 10.1021/jp407078z. Epub 2013 Oct 24. J Phys Chem B. 2013. PMID: 24087838 Free PMC article.

9

The effect of protein composition on hydration dynamics.

Rahaman O, Melchionna S, Laage D, Sterpone F. Rahaman O, et al. Phys Chem Chem Phys. 2013 Mar 14;15(10):3570-6. doi: 10.1039/c3cp44582h. Epub 2013 Feb 4. Phys Chem Chem Phys. 2013. PMID: 23381660 Free PMC article.

10

Mechanical responses of borophene sheets: a first-principles study.

Mortazavi B, Rahaman O, Dianat A, Rabczuk T. Mortazavi B, et al. Among authors: rahaman o. Phys Chem Chem Phys. 2016 Oct 5;18(39):27405-27413. doi: 10.1039/c6cp03828j. Phys Chem Chem Phys. 2016. PMID: 27711458

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