Hu X - Search Results

1

Autocatalytic intramolecular isopeptide bond formation in gram-positive bacterial pili: a QM/MM simulation.

Hu X, Hu H, Melvin JA, Clancy KW, McCafferty DG, Yang W. Hu X, et al. Among authors: hu h. J Am Chem Soc. 2011 Jan 26;133(3):478-85. doi: 10.1021/ja107513t. Epub 2010 Dec 13. J Am Chem Soc. 2011. PMID: 21142157 Free PMC article.

2

Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach.

Zeng X, Hu H, Hu X, Cohen AJ, Yang W. Zeng X, et al. Among authors: hu h, hu x. J Chem Phys. 2008 Mar 28;128(12):124510. doi: 10.1063/1.2832946. J Chem Phys. 2008. PMID: 18376946 Free PMC article.

3

Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method.

Zeng X, Hu H, Hu X, Yang W. Zeng X, et al. Among authors: hu h, hu x. J Chem Phys. 2009 Apr 28;130(16):164111. doi: 10.1063/1.3120605. J Chem Phys. 2009. PMID: 19405565 Free PMC article.

4

Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.

Hu X, Yang W. Hu X, et al. J Chem Phys. 2010 Feb 7;132(5):054109. doi: 10.1063/1.3304922. J Chem Phys. 2010. PMID: 20136307 Free PMC article.

5

Designing molecules by optimizing potentials.

Wang M, Hu X, Beratan DN, Yang W. Wang M, et al. Among authors: hu x. J Am Chem Soc. 2006 Mar 15;128(10):3228-32. doi: 10.1021/ja0572046. J Am Chem Soc. 2006. PMID: 16522103

6

A gradient-directed Monte Carlo method for global optimization in a discrete space: application to protein sequence design and folding.

Hu X, Beratan DN, Yang W. Hu X, et al. J Chem Phys. 2009 Oct 21;131(15):154117. doi: 10.1063/1.3236834. J Chem Phys. 2009. PMID: 20568857 Free PMC article.

7

Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways.

Wu P, Cisneros GA, Hu H, Chaudret R, Hu X, Yang W. Wu P, et al. Among authors: hu h, hu x. J Phys Chem B. 2012 Jun 14;116(23):6889-97. doi: 10.1021/jp212643j. Epub 2012 Mar 28. J Phys Chem B. 2012. PMID: 22417185 Free PMC article.

8

Liquid water simulations with the density fragment interaction approach.

Hu X, Jin Y, Zeng X, Hu H, Yang W. Hu X, et al. Among authors: hu h. Phys Chem Chem Phys. 2012 Jun 7;14(21):7700-9. doi: 10.1039/c2cp23714h. Epub 2012 Apr 2. Phys Chem Chem Phys. 2012. PMID: 22466097 Free PMC article.

9

Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants.

Shen L, Zeng X, Hu H, Hu X, Yang W. Shen L, et al. Among authors: hu h, hu x. J Chem Theory Comput. 2018 Sep 11;14(9):4948-4957. doi: 10.1021/acs.jctc.8b00403. Epub 2018 Aug 10. J Chem Theory Comput. 2018. PMID: 30040901 Free PMC article.

10

A gradient-directed Monte Carlo approach to molecular design.

Hu X, Beratan DN, Yang W. Hu X, et al. J Chem Phys. 2008 Aug 14;129(6):064102. doi: 10.1063/1.2958255. J Chem Phys. 2008. PMID: 18715046

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