Works matching IS 16102940 AND DT 2007 AND VI 13 AND IP 1

Results: 30

Theoretical studies of the reduction reaction of the anti-tumor drug FR900482.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 229

By:

Anne-Marie Sapse;
Duli Jain

Publication type:

Article

QSAR study of the enantiomeric excess in asymmetric catalytic reactions with topological indices and an artificial neural network.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 91

By:

Chen Jiang;
Daliang Li;
Jiwu Wen;
Tianpa You

Publication type:

Article

SOMMER: self-organising maps for education and research.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 225

By:

Michael Schmuker;
Florian Schwarte;
André Brück;
Ewgenij Proschak;
Yusuf Tanrikulu;
Alireza Givehchi;
Kai Scheiffele;
Gisbert Schneider

Publication type:

Article

A novel QSPR model for predicting ? (lower critical solution temperature) in polymer solutions using molecular descriptors.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 55

By:

Georgia Melagraki;
Haralambos Sarimveis;
Panayiotis Koutentis;
John Markopoulos;
Olga Igglessi-Markopoulou

Publication type:

Article

Bayesian data mining of protein domains gives an efficient predictive algorithm and new insight.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 275

By:

Rajani Joshi;
Vivekanand Samant

Publication type:

Article

Localized and delocalized perfluorosemibullvalenes.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 133

By:

Hai-Shun Wu;
Jianfeng Jia;
Haijun Jiao

Publication type:

Article

CHIH-DFT determination of the molecular structure and IR and UV spectra of solanidine.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 43

By:

Daniel Glossman-Mitnik

Publication type:

Article

Topochemical models for the prediction of voltage-gated sodium channel binding activity of hydantoins and related non-hydantoins.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 137

By:

Meenal Gupta;
Anil Madan

Publication type:

Article

Conformational stability and three-dimensional model of the ?-opioid pharmacophore for the extended antiparallel dimer structure of Met-enkephalin in water.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 171

By:

Yng-Ching Wu;
Jin-Yuan Hsieh;
Hong-Chang Lin;
Chi-Chuan Hwang

Publication type:

Article

A theoretical study of some new analogues of the anti-cancer drug camptothecin.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 267

By:

Nihar Jena;
Phool Mishra

Publication type:

Article

Study of the inhibition of cyclin-dependent kinases with roscovitine and indirubin-3?-oxime from molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 79

By:

Vincent Tan;
Kian Lim;
Tong Tay;
Shulin Zhuang

Publication type:

Article

CoMFA and CoMSIA 3D-QSAR analysis of diaryloxy-methano-phenanthrene derivatives as anti-tubercular agents.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 99, doi. 10.1007/s00894-006-0124-0

By:

Shagufta;
Ashutosh Kumar;
Gautam Panda;
Mohammad Siddiqi

Publication type:

Article

Possible dynamic anchor points in a benzoxazinone derivative–human oxytocin receptor system — a molecular docking and dynamics calculation.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 1, doi. 10.1007/s00894-006-0112-4

By:

Balázs Jójárt;
Árpád Márki

Publication type:

Article

Activation energies of selenoxide elimination from Se-substituted selenocysteine.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 47

By:

Craig Bayse;
Benjamin Allison

Publication type:

Article

Molecular docking studies on 4-thiazolidinones as HIV-1 RT inhibitors.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 155

By:

Ravindra Rawal;
Ashutosh Kumar;
Mohammad Siddiqi;
Setu Katti

Publication type:

Article

Quantitative structure-activity relationship (QSAR) studies of quinolone antibacterials against M. fortuitum and M. smegmatis using theoretical molecular descriptors.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 111

By:

Manish Bagchi;
Denise Mills;
Subhash Basak

Publication type:

Article

Theoretical study of the intermolecular H-bonding and intermolecular proton transfer between isocytosine tautomeric forms and R,S-lactic acid.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 19

By:

Vassil Delchev;
Hans Mikosch

Publication type:

Article

DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 147

By:

Hengliang Wang;
Xueye Wang;
Hanlu Wang;
Ling Wang;
Aihong Liu

Publication type:

Article

Investigation of the structure of 6-amino-4-methylamino-5-nitrosopyrimidine by X-ray diffraction, NMR and molecular modeling.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 219, doi. 10.1007/s00894-006-0155-6

By:

Gintaras Urbelis;
Inga Susvilo;
Sigitas Tumkevicius

Publication type:

Article

Thrombin inhibitors with novel P1 binding pocket functionality: free energy of binding analysis.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 247

By:

Marko Oblak;
Milan Hodoscek

Publication type:

Article

Quantitative structure–activity relationships for prediction of the toxicity of hydroxylated and quinoid PCB metabolites.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 163

By:

Junfeng Niu;
Xingxing Long;
Shuqiong Shi

Publication type:

Article

Influence of different transition metals in phthalocyanines on their interaction energies with volatile organic compounds: an experimental and computational study.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 11

By:

Christopher Fietzek;
Hans-Georg Mack

Publication type:

Article

Molecular model for host–guest interaction of tetraamino-tert-butylthiacalix[4]arene and tetraamino-tert-butylcalix[4]arene receptors with carboxylate and dicarboxylate guests: an ONIOM study.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 65

By:

Vithaya Ruangpornvisuti;
Banchob Wanno

Publication type:

Article

LigPath: a module for predictive calculation of a ligand’s pathway into a receptor-application to the gpH1 - receptor.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 209

By:

Andrea Straßer;
Hans-Joachim Wittmann

Publication type:

Article

Novel semi-automated methodology for developing highly predictive QSAR models: application for development of QSAR models for insect repellent amides.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 179

By:

Jayendra Bhonsle;
Apurba Bhattacharjee;
Raj Gupta

Publication type:

Article

Density functional study of closed-shell attraction on X(ML)3+(X?=?O, S, Se; M?=?Au, Ag, Cu) systems.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 255

By:

Hua Fang;
Shu-Guang Wang

Publication type:

Article

Monte Carlo simulation of intercalated carbon nanotubes.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 283, doi. 10.1007/s00894-006-0129-8

By:

Oleksiy Mykhailenko;
Denis Matsui;
Yuriy Prylutskyy;
Francois Le Normand;
Peter Eklund;
Peter Scharff

Publication type:

Article

Structure-based 3D-QSAR studies on thiazoles as 5-HT3 receptor antagonists.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 121

By:

Li-Ping Zhu;
De-Yong Ye

Publication type:

Article

CCR5 interactions with the variable 3 loop of gp120.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 29

By:

Kelby Napier;
Zi-xuan Wang;
Stephen Peiper

Publication type:

Article

A three-dimensional model of the human transglutaminase 1: insights into the understanding of lamellar ichthyosis.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 233

By:

Karen Boeshans;
Timothy Mueser

Publication type:

Article

Works matching IS 16102940 AND DT 2007 AND VI 13 AND IP 1

Theoretical studies of the reduction reaction of the anti-tumor drug FR900482.

QSAR study of the enantiomeric excess in asymmetric catalytic reactions with topological indices and an artificial neural network.

SOMMER: self-organising maps for education and research.

A novel QSPR model for predicting ? (lower critical solution temperature) in polymer solutions using molecular descriptors.

Bayesian data mining of protein domains gives an efficient predictive algorithm and new insight.

Localized and delocalized perfluorosemibullvalenes.

CHIH-DFT determination of the molecular structure and IR and UV spectra of solanidine.

Topochemical models for the prediction of voltage-gated sodium channel binding activity of hydantoins and related non-hydantoins.

Conformational stability and three-dimensional model of the ?-opioid pharmacophore for the extended antiparallel dimer structure of Met-enkephalin in water.

A theoretical study of some new analogues of the anti-cancer drug camptothecin.

Study of the inhibition of cyclin-dependent kinases with roscovitine and indirubin-3?-oxime from molecular dynamics simulations.

CoMFA and CoMSIA 3D-QSAR analysis of diaryloxy-methano-phenanthrene derivatives as anti-tubercular agents.

Possible dynamic anchor points in a benzoxazinone derivative–human oxytocin receptor system — a molecular docking and dynamics calculation.

Activation energies of selenoxide elimination from Se-substituted selenocysteine.

Molecular docking studies on 4-thiazolidinones as HIV-1 RT inhibitors.

Quantitative structure-activity relationship (QSAR) studies of quinolone antibacterials against M. fortuitum and M. smegmatis using theoretical molecular descriptors.

Theoretical study of the intermolecular H-bonding and intermolecular proton transfer between isocytosine tautomeric forms and R,S-lactic acid.

DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors.

Investigation of the structure of 6-amino-4-methylamino-5-nitrosopyrimidine by X-ray diffraction, NMR and molecular modeling.

Thrombin inhibitors with novel P1 binding pocket functionality: free energy of binding analysis.

Quantitative structure–activity relationships for prediction of the toxicity of hydroxylated and quinoid PCB metabolites.

Influence of different transition metals in phthalocyanines on their interaction energies with volatile organic compounds: an experimental and computational study.

Molecular model for host–guest interaction of tetraamino-tert-butylthiacalix[4]arene and tetraamino-tert-butylcalix[4]arene receptors with carboxylate and dicarboxylate guests: an ONIOM study.

LigPath: a module for predictive calculation of a ligand’s pathway into a receptor-application to the gpH<sub>1</sub> - receptor.

Novel semi-automated methodology for developing highly predictive QSAR models: application for development of QSAR models for insect repellent amides.

Density functional study of closed-shell attraction on X(ML)<sub>3</sub><sup>+</sup>(X?=?O, S, Se; M?=?Au, Ag, Cu) systems.

Monte Carlo simulation of intercalated carbon nanotubes.

Structure-based 3D-QSAR studies on thiazoles as 5-HT<sub>3</sub> receptor antagonists.

CCR5 interactions with the variable 3 loop of gp120.

A three-dimensional model of the human transglutaminase 1: insights into the understanding of lamellar ichthyosis.