Volume 30; Issue 16

Journal of Computational Chemistry

Volume 30; Issue 16

1

A chemist's guide to valence bond theory

F. Matthias Bickelhaupt

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 38 KB

english, 2009

2

Force-field parameters of the Ψ and Φ around glycosidic bonds to oxygen and sulfur atoms

Minoru Saito, Isao Okazaki

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 525 KB

english, 2009

3

Refinement of the primary hydration shell model for molecular dynamics simulations of large proteins

Mehdi Bagheri Hamaneh, Matthias Buck

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 720 KB

english, 2009

4

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Garrett M. Morris, Ruth Huey, William Lindstrom, Michel F. Sanner, Richard K. Belew, David S. Goodsell, Arthur J. Olson

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 384 KB

english, 2009

5

All-electron LCAO calculations of the LiF crystal phonon spectrum: Influence of the basis set, the exchange-correlation functional, and the supercell size

R. A. Evarestov, M. V. Losev

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 267 KB

english, 2009

6

Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations

Ayako Nakata, Takao Tsuneda, Kimihiko Hirao

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 177 KB

english, 2009

7

Theoretical study of the prion protein based on the fragment molecular orbital method

Takeshi Ishikawa, Takakazu Ishikura, Kazuo Kuwata

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 552 KB

english, 2009

8

Linear response theory in dihedral angle space for protein structural change upon ligand binding

Satoshi Omori, Sotaro Fuchigami, Mitsunori Ikeguchi, Akinori Kidera

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 429 KB

english, 2009

9

Extension of QM/MM docking and its applications to metalloproteins

Art E. Cho, David Rinaldo

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 366 KB

english, 2009

10

The performance of computational techniques in locating the charge separated intermediates in organocatalytic transformations

Yin Wei, Bandaru Sateesh, Boris Maryasin, G. N. Sastry, Hendrik Zipse

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 120 KB

english, 2009

11

Roles of K151 and D180 in L-2-haloacid dehalogenase from Pseudomonas sp. YL: Analysis by molecular dynamics and ab initio fragment molecular orbital calculations

Takashi Nakamura, Azusa Yamaguchi, Hirotaka Kondo, Hirofumi Watanabe, Tatsuo Kurihara, Nobuyoshi Esaki, Shuichi Hirono, Shigenori Tanaka

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 386 KB

english, 2009

12

Structural and dynamical properties of the V3+ ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation

Chinapong Kritayakornupong

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 418 KB

english, 2009

13

DFT study of the carbon- and nitrogen-pivot lariat crown ethers and their complexes with alkali metal cations: Na+, K+

Xiaoyan Zheng, Xueye Wang, Shanfeng Yi, Nuanqing Wang, Yueming Peng

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 339 KB

english, 2009

14

First-principles calculations on the energetics, electronic structures and magnetism of SrFeO2

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 811 KB

english, 2009

15

Effect of metal ions on radical type and proton-coupled electron transfer channel: σ-Radical vs π-radical and σ-channel vs π-channel in the imide units

Xiaohua Chen, Dianxiang Xing, Liang Zhang, Robert I. Cukier, Yuxiang Bu

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 554 KB

english, 2009

16

Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts

J. Oscar C. JimÉnez-halla, Eduard Matito, LluÍs Blancafort, Juvencio Robles, Miquel Solà

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 792 KB

english, 2009

17

Conformational analysis of hydroxymatairesinol in aqueous solution with molecular dynamics

Thomas Sandberg, Matti Hotokka

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 1.37 MB

english, 2009

18

Increasing the time step with mass scaling in Born-Oppenheimer ab initio QM/MM molecular dynamics simulations

Han Zheng, Shenglong Wang, Yingkai Zhang

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 290 KB

english, 2009

19

Time-dependent density functional theory study on the electronic excited-state geometric structure, infrared spectra, and hydrogen bonding of a doubly hydrogen-bonded complex

Yufang Liu, Junxia Ding, Ruiqiong Liu, Deheng Shi, Jinfeng Sun

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 179 KB

english, 2009

20

QSAR of antilipid peroxidative activity of substituted benzodioxoles using chemometric tools

Indrani Mitra, Kunal Roy, Achintya Saha

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 496 KB

english, 2009

21

Evaluation of the searching abilities of HBOP and HBSITE for binding pocket detection

Akifumi Oda, Noriyuki Yamaotsu, Shuichi Hirono

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 214 KB

english, 2009

22

Geometric similarity between protein–RNA interfaces

Peng Zhou, Jianwei Zou, Feifei Tian, Zhicai Shang

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 658 KB

english, 2009

23

Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes

Sérgio F. Sousa, Emanuela S. Carvalho, Diana M. Ferreira, Isabel S. Tavares, Pedro A. Fernandes, Maria João Ramos, JosÉ A. N. F. Gomes

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 181 KB

english, 2009