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1.
Comprehensive strategy for proton chemical shift prediction: linear prediction with nonlinear corrections.
J Chem Inf Model
; 54(2): 419-30, 2014 Feb 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-24455975
2.
Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction.
J Biomol NMR
; 52(3): 257-67, 2012 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-22314705
3.
Structure-based classification of active and inactive estrogenic compounds by decision tree, LVQ and kNN methods.
Chemosphere
; 62(4): 658-73, 2006 Jan.
Artículo
en Inglés
| MEDLINE | ID: mdl-15992856
4.
A computationally feasible quantum chemical model for 13C NMR chemical shifts of PCB-derived carboxylic acids.
Chemosphere
; 62(3): 368-74, 2006 Jan.
Artículo
en Inglés
| MEDLINE | ID: mdl-15992857
5.
Correlative motions and memory effects in molecular dynamics simulations of molecules: principal components and rescaled range analysis suggest that the motions of native BPTI are more correlated than those of its mutants.
Biophys Chem
; 95(1): 49-57, 2002 Jan 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-11880172
6.
Chemical inhibition of PCDD/F formation in incineration processes.
Sci Total Environ
; 325(1-3): 83-94, 2004 Jun 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-15144780
7.
NMR and molecular modeling in environmental chemistry: prediction of 13C chemical shifts in selected C10-chloroterpenes employing DFT/GIAO theory.
Chemosphere
; 50(5): 603-9, 2003 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-12685736
8.
NMR protocol for determination of oxidation susceptibility of serum lipids and application of the protocol to a chocolate study.
Metabolomics
; 8(3): 386-398, 2012 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-22661918
9.
Comparing the performance of FLUFF-BALL to SEAL-CoMFA with a large diverse estrogen data set: from relevant superpositions to solid predictions.
J Chem Inf Model
; 45(6): 1874-83, 2005.
Artículo
en Inglés
| MEDLINE | ID: mdl-16309295
10.
Spectroscopic QSAR methods and self-organizing molecular field analysis for relating molecular structure and estrogenic activity.
J Chem Inf Comput Sci
; 43(6): 1974-81, 2003.
Artículo
en Inglés
| MEDLINE | ID: mdl-14632448
11.
Ligand intramolecular motions in ligand-protein interaction: ALPHA, a novel dynamic descriptor and a QSAR study with extended steroid benchmark dataset.
J Comput Aided Mol Des
; 18(3): 175-87, 2004 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-15368918
12.
Perspectives on the formation of polychlorinated dibenzo-p-dioxins and dibenzofurans during municipal solid waste (MSW) incineration and other combustion processes.
Acc Chem Res
; 36(9): 652-8, 2003 Sep.
Artículo
en Inglés
| MEDLINE | ID: mdl-12974648
13.
Consensus kNN QSAR: a versatile method for predicting the estrogenic activity of organic compounds in silico. A comparative study with five estrogen receptors and a large, diverse set of ligands.
Environ Sci Technol
; 38(24): 6724-9, 2004 Dec 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-15669333
14.
Evaluation of a novel electronic eigenvalue (EEVA) molecular descriptor for QSAR/QSPR studies: validation using a benchmark steroid data set.
J Chem Inf Comput Sci
; 42(3): 607-13, 2002.
Artículo
en Inglés
| MEDLINE | ID: mdl-12086522
15.
FLUFF-BALL, a template-based grid-independent superposition and QSAR technique: validation using a benchmark steroid data set.
J Chem Inf Comput Sci
; 43(6): 1780-93, 2003.
Artículo
en Inglés
| MEDLINE | ID: mdl-14632424
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