Volume 31; Issue 2

Journal of Computational Chemistry

Volume 31; Issue 2

1

A stationary-wave model of enzyme catalysis

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 648 KB

english, 2010

2

Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center of Blastochloris viridis

Tsutomu Ikegami, Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura, Yuichi Inadomi, Hiroaki Umeda, Mitsuo Yokokawa, Satoshi Sekiguchi

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 345 KB

english, 2010

3

Protein–protein docking dealing with the unknown

Irina S. Moreira, Pedro A. Fernandes, Maria J. Ramos

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 386 KB

english, 2010

4

Ab Initio quantum mechanical charge field study of hydrated bicarbonate ion: Structural and dynamical properties

Viwat Vchirawongkwin, Andreas B. Pribil, Bernd M. Rode

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 331 KB

english, 2010

5

Force field dependence of phospholipid headgroup and acyl chain properties: Comparative molecular dynamics simulations of DMPC bilayers

Priyanka Prakash, Ramasubbu Sankararamakrishnan

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 681 KB

english, 2010

6

Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study

S. Sikander Azam, Len Herald V. Lim, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 551 KB

english, 2010

7

Molecular dynamics simulation study of association in trifluoroethanol/water mixtures

S. Jalili, M. Akhavan

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 524 KB

english, 2010

8

Computing free energy hypersurfaces for anisotropic intermolecular associations

Johan Strümpfer, Kevin J. Naidoo

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 581 KB

english, 2010

9

Model of twelve properties of a set of organic solvents with graph-theoretical and/or experimental parameters

Lionello Pogliani

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 180 KB

english, 2010

10

Using Gaussian model to improve biological sequence comparison

Qi Dai, Xiaoqing Liu, Lihua Li, Yuhua Yao, Bin Han, Lei Zhu

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 398 KB

english, 2010

11

Theoretical study and rate constants calculation for the reactions of SiH3 radical with SiH3CH3 and SiH2(CH3)2

Hui Zhang, Gui-Ling Zhang, Jing-Yao Liu, Miao Sun, Bo Liu, Ze-Sheng Li

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 211 KB

english, 2010

12

Trends of the bonding effect on the performance of DFT methods in electric properties calculations: A pattern recognition and metric space approach on some XY2 (X = O, S and Y = H, O, F, S, Cl) molecules

Christos Christodouleas, Demetrios Xenides, Theodore E. Simos

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 163 KB

english, 2010

13

Non-Born–Oppenheimer dynamics calculations using the coherent switching with decay of mixing method

Bin Li, Tian-Shu Chu, Ke-Li Han

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 587 KB

english, 2010

14

Assessment of biomolecular force fields for molecular dynamics simulations in a protein crystal

Zhongqiao Hu, Jianwen Jiang

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 1.10 MB

english, 2010

15

SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations

Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 204 KB

english, 2010

16

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Oleg Trott, Arthur J. Olson

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 362 KB

english, 2010

17

Computational studies on electron and proton transfer in phenol-imidazole-base triads

Shihai Yan, Sunwoo Kang, Tomoyuki Hayashi, Shaul Mukamel, Jin Yong Lee

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 828 KB

english, 2010

18

Ion-exchanged binuclear Ca2OX clusters, X = 1–4, as active sites of selective oxidation over MOR and FAU zeolites

A. V. Larin, G. M. Zhidomirov, D. N. Trubnikov, D. P. Vercauteren

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 384 KB

english, 2010

19

First-principle calculations on CO oxidation catalyzed by a gold nanoparticle

Hsin-Tsung Chen, Jee-Gong Chang, Shin-Pon Ju, Hui-Lung Chen

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 1.21 MB

english, 2010

20

Diagnosis of magnetoresponsive aromatic and antiaromatic zones in three-membered rings of d- and f-block elements

Athanassios C. Tsipis, Ioannis G. Depastas, Efstathios E. Karagiannis, Constantinos A. Tsipis

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 696 KB

english, 2010

To build up a library is to create a life. It’s never just a random collection of books.

— Carlos María Domínguez

Official channel

Z-Library Desktop Launcher

Tor version

Z-Library

Z-Library Since 2009 support@z-lib.do

EnglishРусскийEspañolItalianoελληνικάاللغة العربيةBahasa IndonesiaBahasa Malaysiaहिन्दीDeutschFrançaisPortuguêsУкраїнськаPolski中文繁體中文日本語Tiếng ViệtAzərbaycan DiliՀայոց լեզուภาษาไทยTürk Diliქართველიবাংলাپښتوతెలుగుاردو한국어SrpskiБългарски