Computers & Chemistry
Overview
Computers & Chemistry is a scientific journal, published since 1976 in English. The journal's country of origin is United Kingdom and its primary focus areas are chemistry and medical informatics.
Details
Details
Abbr.
Comput Chem
Start
1976
End
2002
Frequency
Bimonthly, <20 Nov. 1997>-2002
p-ISSN
0097-8485
Country
United Kingdom
Language
English
Specialties
Chemistry
Medical Informatics
Medical Informatics
Recent Articles
1.
Cardenas C, Obregon M, Machado E
Comput Chem
. 2002 Oct;
26(6):667-82.
PMID: 12385481
The aim of this work is to construct a tool to assist in the prediction of peptidic properties resulting from the exchange of two amino acids in a proteic chain....
2.
Chen X, Ji Z, Zhi D, Chen Y
Comput Chem
. 2002 Oct;
26(6):661-6.
PMID: 12385480
Consideration of binding competitiveness of a drug candidate against natural ligands and other drugs that bind to the same receptor site may facilitate the rational development of a candidate into...
3.
Ostrovsky G, Achenie L, Sinha M
Comput Chem
. 2002 Oct;
26(6):645-60.
PMID: 12385479
This paper addresses the efficient solution of computer aided molecular design (CAMD) problems, which have been posed as mixed-integer nonlinear programming models. The models of interest are those in which...
4.
Bieniasz L
Comput Chem
. 2002 Oct;
26(6):633-44.
PMID: 12385478
The fourth order accuracy of the spatial discretisation of time-dependent reaction-diffusion equations, in finite-difference electrochemical kinetic simulations in one space dimension, might well be achieved by means of the three-point...
5.
Ferreira M, Oliveira F, Alvarenga S, Macari P, Rodrigues G, Emerenciano V
Comput Chem
. 2002 Oct;
26(6):601-32.
PMID: 12385477
The aim of this paper is to present a procedure that utilizes 13C NMR for identification of substituent groups which are bonded to carbon skeletons of natural products. For so...
6.
Xie H, Jiang J, Cui H, Shen G, Yu R
Comput Chem
. 2002 Oct;
26(6):591-600.
PMID: 12385476
A new approach for eliminating the redundant variables in the multivariable data matrix encountered in QSAR studies, minor latent variable perturbation (MLVP)-PLS method has been proposed. In the latent variable...
7.
Hasegawa K, Matsuoka S, Arakawa M, Funatsu K
Comput Chem
. 2002 Oct;
26(6):583-9.
PMID: 12385475
Comparative molecular field analysis (CoMFA) has been widely used as a standard three dimensional quantitative structure-activity relationship (3D-QSAR) method. Although CoMFA is a useful technique, it does not always reflect...
8.
Kim B, Park J, Kim B
Comput Chem
. 2002 Oct;
26(6):573-81.
PMID: 12385474
Plasma models are crucial to gain physical insights into complex discharges as well as to optimizing plasma-driven processes. As an alternative to physical model, a qualitative model was constructed using...
9.
Petit J, Zupan J, Leherte L, Vercauteren D
Comput Chem
. 2002 Oct;
26(6):557-72.
PMID: 12385473
para-Xylene is widely used in chemical industry. It can be synthesized by alkylation of toluene with methanol using zeolite ZSM-5 as catalyst. The proportion of para-xylene, among its other isomers...
10.
Ussery D, Soumpasis D, Brunak S, Staerfeldt H, Worning P, Krogh A
Comput Chem
. 2002 Jul;
26(5):531-41.
PMID: 12144181
We examined more than 700 DNA sequences (full length chromosomes and plasmids) for stretches of purines (R) or pyrimidines (Y) and alternating YR stretches; such regions will likely adopt structures...