Volume 32; Issue 13

Journal of Computational Chemistry

Volume 32; Issue 13

1

Reaction rate of propene pyrolysis

Peipei Han, Kehe Su, Yan Liu, Yanli Wang, Xin Wang, Qingfeng Zeng, Laifei Cheng, Litong Zhang

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 1.59 MB

english, 2011

2

Two-level hierarchical parallelization of second-order Møller–plesset perturbation calculations in divide-and-conquer method

Michio Katouda, Masato Kobayashi, Hiromi Nakai, Shigeru Nagase

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 184 KB

english, 2011

3

Rapid evaluation of the binding energies between peptide amide and DNA base

Yang Li, Chang-Sheng Wang

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 1.76 MB

english, 2011

4

Importance of CH/π hydrogen bonds in recognition of the core motif in proline-recognition domains: An Ab initio fragment molecular orbital study

Tomonaga Ozawa, Kosuke Okazaki, Kazuo Kitaura

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 372 KB

english, 2011

5

Discrepancy in the near-solute electric dipole moment calculated from the electric field

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 1.14 MB

english, 2011

6

Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM–GBSA calculation

Juan Du, Huijun Sun, Lili Xi, Jiazhong Li, Ying Yang, Huanxiang Liu, Xiaojun Yao

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 568 KB

english, 2011

7

Ab Initio prediction of protein–ligand binding structures by replica-exchange umbrella sampling simulations

Hironori Kokubo, Toshimasa Tanaka, Yuko Okamoto

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 4.37 MB

english, 2011

8

GPU-accelerated atom and dynamic bond visualization using hyperballs: A unified algorithm for balls, sticks, and hyperboloids

Matthieu Chavent, Antoine Vanel, Alex Tek, Bruno Levy, Sophie Robert, Bruno Raffin, Marc Baaden

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 5.21 MB

english, 2011

9

Is the spin-orbit coupling important in the prediction of the 51V hyperfine coupling constants of VIVO2+ species? ORCA versus Gaussian performance and biological applications

Giovanni Micera, Eugenio Garribba

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 204 KB

english, 2011

10

Optimal scaling factors for CM1 and CM3 atomic charges in RM1-based aqueous simulations

Jonah Z. Vilseck, Somisetti V. Sambasivarao, Orlando Acevedo

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 309 KB

english, 2011

11

DockoMatic: Automated peptide analog creation for high throughput virtual screening

Reed B. Jacob, Casey W. Bullock, Tim Andersen, Owen M. McDougal

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 1.17 MB

english, 2011

12

Molecular dynamics simulation reveals structural and thermodynamic features of kinase activation by cancer mutations within the epidermal growth factor receptor

Shunzhou Wan, Peter V. Coveney

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 1.67 MB

english, 2011

13

Computational protocols for prediction of solute NMR relative chemical shifts. A case study of L-tryptophan in aqueous solution

Janus J. Eriksen, Jógvan Magnus H. Olsen, Kȩstutis Aidas, Hans Ågren, Kurt V. Mikkelsen, Jacob Kongsted

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 683 KB

english, 2011

14

A comparison of neighbor search algorithms for large rigid molecules

Svetlana Artemova, Sergei Grudinin, Stephane Redon

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 1.13 MB

english, 2011

15

Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: Development of the molecular mechanics-based program ACE and application to asymmetric epoxidation reactions

Nathanael Weill, Christopher R. Corbeil, Joris W. De Schutter, Nicolas Moitessier

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 765 KB

english, 2011

16

The effect of polarization on multiple hydrogen-bond formation in models of self-assembling materials

Yung-Fou Chen, J. J. Dannenberg

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 231 KB

english, 2011

17

Counterpoise correction is not useful for short and Van der Waals distances but may be useful at long range

Xiao Wei Sheng, Lukasz Mentel, Oleg V. Gritsenko, Evert Jan Baerends

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 820 KB

english, 2011

18

MyMolDB: A micromolecular database solution with open source and free components

Bing Xia, Zheng-Fu Tai, Yu-Cheng Gu, Bang-Jing Li, Li-Sheng Ding, Yan Zhou

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 309 KB

english, 2011

19

Ab initio molecular dynamics of protonated water clusters by integrated multicenter molecular-orbital method

Taro Udagawa, Shogo Sakai

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 1.03 MB

english, 2011

20

Surveying implicit solvent models for estimating small molecule absolute hydration free energies

Jennifer L. Knight, Charles L. Brooks III

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 530 KB

english, 2011