Campagne de collecte 15 septembre 2024 – 1 octobre 2024 C'est quoi, la collecte de fonds?

Volume 26; Issue 1

Journal of Computational Chemistry

Volume 26; Issue 1

1

The MPSim-Dock hierarchical docking algorithm: Application to the eight trypsin inhibitor cocrystals

Art E. Cho, John A. Wendel, Nagarajan Vaidehi, Peter M. Kekenes–Huskey, Wely B. Floriano, Prabal K. Maiti, William A. Goddard III

Journal:

Journal of Computational Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 227 KB

english, 2005

2

Extensive theoretical studies on the low-lying electronic states of indium monochloride cation, InCl+

Wenli Zou, Wenjian Liu

Journal:

Journal of Computational Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 145 KB

english, 2005

3

Ab initio quantum mechanical study of the binding energies of human estrogen receptor α with its ligands: An application of fragment molecular orbital method

Kaori Fukuzawa, Kazuo Kitaura, Masami Uebayasi, Kotoko Nakata, Tsuguchika Kaminuma, Tatsuya Nakano

Journal:

Journal of Computational Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 623 KB

english, 2005

4

Method and algorithm of obtaining the molecular intrinsic characteristic contours (MICCs) of organic molecules

Zhong-Zhi Yang, Li-Dong Gong, Dong-Xia Zhao, Ming-Bo Zhang

Journal:

Journal of Computational Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 353 KB

english, 2005

5

Evaluation of library ranking efficacy in virtual screening

Maria Kontoyianni, Glenn S. Sokol, Laura M. MCclellan

Journal:

Journal of Computational Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 326 KB

english, 2005

6

QMQSAR: Utilization of a semiempirical probe potential in a field-based QSAR method

Steve Dixon, Kenneth M. Merz Jr., Giorgio Lauri, James C. Ianni

Journal:

Journal of Computational Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 431 KB

english, 2005

7

A scalable parallel Monte Carlo method for free energy simulations of molecular systems

Malek O. Khan, Gareth Kennedy, Derek Y. C. Chan

Journal:

Journal of Computational Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 234 KB

english, 2005

8

Junmei Wang, Romain M. Wolf, James W. Caldwell, Peter A. Kollman, and David A. Case, "Development and testing of a general amber force field"Journal of Computational Chemistry(2004) 25(9) 1157–1174

Junmei Wang, Romain M. Wolf, James W. Caldwell, Peter A. Kollman, David A. Case

Journal:

Journal of Computational Chemistry

Année:

2005

Fichier:

PDF, 34 KB

2005

9

An efficient molecular docking using conformational space annealing

Kyoungrim Lee, Cezary Czaplewski, Seung-Yeon Kim, Jooyoung Lee

Journal:

Journal of Computational Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 159 KB

english, 2005

10

Parallelization of MRCI based on hole-particle symmetry

Bing Suo, Gaohong Zhai, Yubin Wang, Zhenyi Wen, Xiangqian Hu, Lemin Li

Journal:

Journal of Computational Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 151 KB

english, 2005

11

Charge distribution in the water molecule—A comparison of methods

F. Martin, H. Zipse

Journal:

Journal of Computational Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 254 KB

english, 2005