Jiang W - Search Results

1

CHARMM-GUI Ligand Binder for absolute binding free energy calculations and its application.

Jo S, Jiang W, Lee HS, Roux B, Im W. Jo S, et al. Among authors: jiang w. J Chem Inf Model. 2013 Jan 28;53(1):267-77. doi: 10.1021/ci300505n. Epub 2012 Dec 20. J Chem Inf Model. 2013. PMID: 23205773 Free PMC article.

2

High-performance scalable molecular dynamics simulations of a polarizable force field based on classical Drude oscillators in NAMD.

Jiang W, Hardy DJ, Phillips JC, Mackerell AD Jr, Schulten K, Roux B. Jiang W, et al. J Phys Chem Lett. 2011;2(2):87-92. doi: 10.1021/jz101461d. J Phys Chem Lett. 2011. PMID: 21572567 Free PMC article.

3

Computation of Absolute Hydration and Binding Free Energy with Free Energy Perturbation Distributed Replica-Exchange Molecular Dynamics (FEP/REMD).

Jiang W, Hodoscek M, Roux B. Jiang W, et al. J Chem Theory Comput. 2009 Oct 1;5(10):2583-2588. doi: 10.1021/ct900223z. J Chem Theory Comput. 2009. PMID: 21857812 Free PMC article.

4

Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations.

Jiang W, Roux B. Jiang W, et al. J Chem Theory Comput. 2010 Jul 1;6(9):2559-2565. doi: 10.1021/ct1001768. J Chem Theory Comput. 2010. PMID: 21857813 Free PMC article.

5

Explaining why Gleevec is a specific and potent inhibitor of Abl kinase.

Lin YL, Meng Y, Jiang W, Roux B. Lin YL, et al. Among authors: jiang w. Proc Natl Acad Sci U S A. 2013 Jan 29;110(5):1664-9. doi: 10.1073/pnas.1214330110. Epub 2013 Jan 14. Proc Natl Acad Sci U S A. 2013. PMID: 23319661 Free PMC article.

6

Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field.

Luo Y, Jiang W, Yu H, MacKerell AD Jr, Roux B. Luo Y, et al. Among authors: jiang w. Faraday Discuss. 2013;160:135-49; discussion 207-24. doi: 10.1039/c2fd20068f. Faraday Discuss. 2013. PMID: 23795497 Free PMC article.

7

Virtual high-throughput ligand screening.

Binkowski TA, Jiang W, Roux B, Anderson WF, Joachimiak A. Binkowski TA, et al. Among authors: jiang w. Methods Mol Biol. 2014;1140:251-61. doi: 10.1007/978-1-4939-0354-2_19. Methods Mol Biol. 2014. PMID: 24590723 Free PMC article.

8

Generalized Scalable Multiple Copy Algorithms for Molecular Dynamics Simulations in NAMD.

Jiang W, Phillips JC, Huang L, Fajer M, Meng Y, Gumbart JC, Luo Y, Schulten K, Roux B. Jiang W, et al. Comput Phys Commun. 2014 Mar;185(3):908-916. doi: 10.1016/j.cpc.2013.12.014. Comput Phys Commun. 2014. PMID: 24944348 Free PMC article.

9

Calculation of Free Energy Landscape in Multi-Dimensions with Hamiltonian-Exchange Umbrella Sampling on Petascale Supercomputer.

Jiang W, Luo Y, Maragliano L, Roux B. Jiang W, et al. J Chem Theory Comput. 2012 Nov 13;8(11):4672-80. doi: 10.1021/ct300468g. Epub 2012 Oct 17. J Chem Theory Comput. 2012. PMID: 26605623

10

Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems.

Radak BK, Chipot C, Suh D, Jo S, Jiang W, Phillips JC, Schulten K, Roux B. Radak BK, et al. Among authors: jiang w. J Chem Theory Comput. 2017 Dec 12;13(12):5933-5944. doi: 10.1021/acs.jctc.7b00875. Epub 2017 Nov 22. J Chem Theory Comput. 2017. PMID: 29111720 Free PMC article.

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