Whitfield TW - Search Results

1

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.

Yu H, Whitfield TW, Harder E, Lamoureux G, Vorobyov I, Anisimov VM, Mackerell AD Jr, Roux B. Yu H, et al. Among authors: whitfield tw. J Chem Theory Comput. 2010;6(3):774-786. doi: 10.1021/ct900576a. J Chem Theory Comput. 2010. PMID: 20300554 Free PMC article.

2

Understanding the dielectric properties of liquid amides from a polarizable force field.

Harder E, Anisimov VM, Whitfield T, MacKerell AD Jr, Roux B. Harder E, et al. J Phys Chem B. 2008 Mar 20;112(11):3509-21. doi: 10.1021/jp709729d. Epub 2008 Feb 27. J Phys Chem B. 2008. PMID: 18302362 Free PMC article.

3

A combined experimental and theoretical study of ion solvation in liquid N-methylacetamide.

Yu H, Mazzanti CL, Whitfield TW, Koeppe RE, Andersen OS, Roux B. Yu H, et al. Among authors: whitfield tw. J Am Chem Soc. 2010 Aug 11;132(31):10847-56. doi: 10.1021/ja103270w. J Am Chem Soc. 2010. PMID: 20681718 Free PMC article.

4

A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models.

Whitfield TW, Varma S, Harder E, Lamoureux G, Rempe SB, Roux B. Whitfield TW, et al. J Chem Theory Comput. 2007;3(6):2068-2082. doi: 10.1021/ct700172b. J Chem Theory Comput. 2007. PMID: 21785577 Free PMC article.

5

Structural Basis of the Disorder in the Tandem Zinc Finger Domain of the RNA-Binding Protein Tristetraprolin.

Tavella D, Deveau LM, Whitfield TW, Massi F. Tavella D, et al. Among authors: whitfield tw. J Chem Theory Comput. 2016 Oct 11;12(10):4717-4725. doi: 10.1021/acs.jctc.6b00150. Epub 2016 Sep 9. J Chem Theory Comput. 2016. PMID: 27487322 Free PMC article.

6

Characterizing Protein-Ligand Binding Using Atomistic Simulation and Machine Learning: Application to Drug Resistance in HIV-1 Protease.

Whitfield TW, Ragland DA, Zeldovich KB, Schiffer CA. Whitfield TW, et al. J Chem Theory Comput. 2020 Feb 11;16(2):1284-1299. doi: 10.1021/acs.jctc.9b00781. Epub 2020 Jan 16. J Chem Theory Comput. 2020. PMID: 31877249 Free PMC article.

7

Elucidating the Interdependence of Drug Resistance from Combinations of Mutations.

Ragland DA, Whitfield TW, Lee SK, Swanstrom R, Zeldovich KB, Kurt-Yilmaz N, Schiffer CA. Ragland DA, et al. Among authors: whitfield tw. J Chem Theory Comput. 2017 Nov 14;13(11):5671-5682. doi: 10.1021/acs.jctc.7b00601. Epub 2017 Oct 9. J Chem Theory Comput. 2017. PMID: 28915040 Free PMC article.

8

Structural properties of liquid N-methylacetamide via ab initio, path integral, and classical molecular dynamics.

Whitfield TW, Crain J, Martyna GJ. Whitfield TW, et al. J Chem Phys. 2006 Mar 7;124(9):94503. doi: 10.1063/1.2150432. J Chem Phys. 2006. PMID: 16526863

9

Constrained Mutational Sampling of Amino Acids in HIV-1 Protease Evolution.

Boucher JI, Whitfield TW, Dauphin A, Nachum G, Hollins C, Zeldovich KB, Swanstrom R, Schiffer CA, Luban J, Bolon DNA. Boucher JI, et al. Among authors: whitfield tw. Mol Biol Evol. 2019 Apr 1;36(4):798-810. doi: 10.1093/molbev/msz022. Mol Biol Evol. 2019. PMID: 30721995 Free PMC article.

10

Synonymous Mutations at the Beginning of the Influenza A Virus Hemagglutinin Gene Impact Experimental Fitness.

Canale AS, Venev SV, Whitfield TW, Caffrey DR, Marasco WA, Schiffer CA, Kowalik TF, Jensen JD, Finberg RW, Zeldovich KB, Wang JP, Bolon DNA. Canale AS, et al. Among authors: whitfield tw. J Mol Biol. 2018 Apr 13;430(8):1098-1115. doi: 10.1016/j.jmb.2018.02.009. Epub 2018 Feb 18. J Mol Biol. 2018. PMID: 29466705

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