He X - Search Results

1

A new method for direct calculation of total energy of protein.

He X, Zhang JZ. He X, et al. J Chem Phys. 2005 Jan 15;122(3):31103. doi: 10.1063/1.1849132. J Chem Phys. 2005. PMID: 15740185

2

Quantum study of mutational effect in binding of efavirenz to HIV-1 RT.

Mei Y, He X, Xiang Y, Zhang DW, Zhang JZ. Mei Y, et al. Among authors: he x. Proteins. 2005 May 15;59(3):489-95. doi: 10.1002/prot.20455. Proteins. 2005. PMID: 15789428

3

Quantum computational analysis for drug resistance of HIV-1 reverse transcriptase to nevirapine through point mutations.

He X, Mei Y, Xiang Y, Zhang DW, Zhang JZ. He X, et al. Proteins. 2005 Nov 1;61(2):423-32. doi: 10.1002/prot.20578. Proteins. 2005. PMID: 16114038

4

The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy.

He X, Zhang JZ. He X, et al. J Chem Phys. 2006 May 14;124(18):184703. doi: 10.1063/1.2194535. J Chem Phys. 2006. PMID: 16709127

5

Further analysis and comparative study of intermolecular interactions using dimers from the S22 database.

Molnar LF, He X, Wang B, Merz KM Jr. Molnar LF, et al. Among authors: he x. J Chem Phys. 2009 Aug 14;131(6):065102. doi: 10.1063/1.3173809. J Chem Phys. 2009. PMID: 19691412 Free PMC article.

6

Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation.

Zhu T, He X, Zhang JZ. Zhu T, et al. Among authors: he x. Phys Chem Chem Phys. 2012 Jun 7;14(21):7837-45. doi: 10.1039/c2cp23746f. Epub 2012 Feb 8. Phys Chem Chem Phys. 2012. PMID: 22314755

7

Electrostatically embedded generalized molecular fractionation with conjugate caps method for full quantum mechanical calculation of protein energy.

Wang X, Liu J, Zhang JZ, He X. Wang X, et al. Among authors: he x. J Phys Chem A. 2013 Aug 15;117(32):7149-61. doi: 10.1021/jp400779t. Epub 2013 Mar 27. J Phys Chem A. 2013. PMID: 23452268

8

Predicting mutation-induced Stark shifts in the active site of a protein with a polarized force field.

Wang X, He X, Zhang JZ. Wang X, et al. Among authors: he x. J Phys Chem A. 2013 Jul 25;117(29):6015-23. doi: 10.1021/jp312063h. Epub 2013 Apr 5. J Phys Chem A. 2013. PMID: 23517423

9

Improving the scoring of protein-ligand binding affinity by including the effects of structural water and electronic polarization.

Liu J, He X, Zhang JZ. Liu J, et al. Among authors: he x. J Chem Inf Model. 2013 Jun 24;53(6):1306-14. doi: 10.1021/ci400067c. Epub 2013 May 20. J Chem Inf Model. 2013. PMID: 23651068

10

A coupled two-dimensional main chain torsional potential for protein dynamics: generation and implementation.

Li Y, Gao Y, Zhang X, Wang X, Mou L, Duan L, He X, Mei Y, Zhang JZ. Li Y, et al. Among authors: he x. J Mol Model. 2013 Sep;19(9):3647-57. doi: 10.1007/s00894-013-1879-8. Epub 2013 Jun 14. J Mol Model. 2013. PMID: 23765039

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