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- Tian Zhang, Haoping Zheng, Shu Yan
- Journal of Computational Chemistry
- 2008

The equivalent potential of water for the electronic structure of aspartic acid (Asp(-)) in solution is constructed by the first-principles, all-electrons, ab initio calculations. Aspartic acid is a hydrophilic amino acid which is negatively charged in neutral water solution. The main process of calculation consists of three steps. Firstly, the geometric… (More)

- Tian Zhang, Haoping Zheng, Shu Yan
- Journal of Computational Chemistry
- 2007

The fundamental importance of the electronic structure of molecules is widely recognized. To get reliable electronic structure of protein in aqueous solution, it is necessary to construct a simple, easy-use equivalent potential of water molecules for protein's electronic structure calculation. Here, the first-principles, all-electron, ab initio calculations… (More)

- Haoping Zheng
- Physical review. E, Statistical, nonlinear, and…
- 2003

The electronic structures of Ascaris trypsin inhibitor in solution are obtained by the first-principles, all-electron, ab initio calculation using the self-consistent cluster-embedding (SCCE) method. The inhibitor, made up of 62 amino acid residues with 912 atoms, has two three-dimensional solution structures: 1ata and 1atb. The calculated ground-state… (More)

- Min Peng, Haoping Zheng
- Journal of molecular modeling
- 2011

First-principles, all-electron, ab initio calculations have been performed to construct an equivalent potential of water for the electronic structure of glycine (Gly) in solution. The calculation involved three steps. The first step was to search for the minimum-energy geometric structure of the Gly + nH₂O system. The second step was to calculate the… (More)

- Xingrong Wang, Haoping Zheng
- Journal of molecular modeling
- 2012

As a part of the task of constructing the equivalent potential of water in order to obtain a reliable electronic structure for a protein, the equivalent potential of water for an arginine molecule was constructed by performing first-principles, all-electron, ab initio calculations. The process consisted of three steps. First, the electronic structure of… (More)

- Hyoung Joon Choi, Seung-Cheol Lee, +25 authors Umesh V Waghmare
- 2004

<lb>The vibrational property and Raman spectra of hydrogen-free and hydrogen -terminated carbon nanoribbons<lb>(CNRs) have been systematically studied by the density functional theory in the local density approximation.<lb>We have calculated two types of CNRs, i.e., the armchair CNR (ACNR) and the zigzag one (ZCNR). It is<lb>found that for all CNRs there… (More)

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