Mo Y - Search Results

1

Correlation between biological activity and binding energy in systems of integrin with cyclic RGD-containing binders: a QM/MM molecular dynamics study.

Xiang M, Lin Y, He G, Chen L, Yang M, Yang S, Mo Y. Xiang M, et al. Among authors: mo y. J Mol Model. 2012 Nov;18(11):4917-27. doi: 10.1007/s00894-012-1487-z. Epub 2012 Jun 27. J Mol Model. 2012. PMID: 22736220

2

Steric strain versus hyperconjugative stabilization in ethane congeners.

Song L, Lin Y, Wu W, Zhang Q, Mo Y. Song L, et al. Among authors: mo y. J Phys Chem A. 2005 Mar 17;109(10):2310-6. doi: 10.1021/jp044700s. J Phys Chem A. 2005. PMID: 16839001

3

Molecular dynamics simulations on the Escherichia coli ammonia channel protein AmtB: mechanism of ammonia/ammonium transport.

Lin Y, Cao Z, Mo Y. Lin Y, et al. Among authors: mo y. J Am Chem Soc. 2006 Aug 23;128(33):10876-84. doi: 10.1021/ja0631549. J Am Chem Soc. 2006. PMID: 16910683

4

Block-localized wavefunction (BLW) method at the density functional theory (DFT) level.

Mo Y, Song L, Lin Y. Mo Y, et al. J Phys Chem A. 2007 Aug 30;111(34):8291-301. doi: 10.1021/jp0724065. Epub 2007 Jul 26. J Phys Chem A. 2007. PMID: 17655207

5

Functional role of Asp160 and the deprotonation mechanism of ammonium in the Escherichia coli ammonia channel protein AmtB.

Lin Y, Cao Z, Mo Y. Lin Y, et al. Among authors: mo y. J Phys Chem B. 2009 Apr 9;113(14):4922-9. doi: 10.1021/jp810651m. J Phys Chem B. 2009. PMID: 19278252 Free PMC article.

6

Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase.

Zhang X, Wu R, Song L, Lin Y, Lin M, Cao Z, Wu W, Mo Y. Zhang X, et al. Among authors: mo y. J Comput Chem. 2009 Nov 30;30(15):2388-401. doi: 10.1002/jcc.21238. J Comput Chem. 2009. PMID: 19353598 Free PMC article.

7

Computer-aided drug design: lead discovery and optimization.

Xiang M, Cao Y, Fan W, Chen L, Mo Y. Xiang M, et al. Among authors: mo y. Comb Chem High Throughput Screen. 2012 May 1;15(4):328-37. doi: 10.2174/138620712799361825. Comb Chem High Throughput Screen. 2012. PMID: 22221065 Review.

8

In silico identification of EGFR-T790M inhibitors with novel scaffolds: start with extraction of common features.

Xiang M, Lei K, Fan W, Lin Y, He G, Yang M, Chen L, Mo Y. Xiang M, et al. Among authors: mo y. Drug Des Devel Ther. 2013 Aug 14;7:789-839. doi: 10.2147/DDDT.S41305. eCollection 2013. Drug Des Devel Ther. 2013. PMID: 23990708 Free PMC article.

9

Block-Localized Wavefunction (BLW) Based Two-State Approach for Charge Transfers between Phenyl Rings.

Mo Y, Song L, Lin Y, Liu M, Cao Z, Wu W. Mo Y, et al. J Chem Theory Comput. 2012 Mar 13;8(3):800-5. doi: 10.1021/ct2008318. Epub 2012 Feb 10. J Chem Theory Comput. 2012. PMID: 26593341

10

Combined QM(DFT)/MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (yCD).

Zhang X, Zhao Y, Yan H, Cao Z, Mo Y. Zhang X, et al. Among authors: mo y. J Comput Chem. 2016 May 15;37(13):1163-74. doi: 10.1002/jcc.24306. Epub 2016 Jan 26. J Comput Chem. 2016. PMID: 26813441

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