Search Results

Molecular Recognition and Drug-Lead Identification: What Can Molecular Simulations Tell Us?

Authors: Morra, G.; Genoni, A.; Neves, M. A.C.; Merz Jr., K. M.; Colombo, G.

Source: Current Medicinal Chemistry, Volume 17, Number 1, January 2010 , pp. 25-41(17)

Publisher: Bentham Science Publishers

Simplified Computational Methods for the Analysis of Protein Flexibility

Author: Kuznetsov, Igor B.

Source: Current Protein and Peptide Science, Volume 10, Number 6, December 2009 , pp. 607-613(7)

Publisher: Bentham Science Publishers

Conformational Sampling and Energetics of Drug-Like Molecules

Authors: Foloppe, Nicolas; Chen, I-Jen

Source: Current Medicinal Chemistry, Volume 16, Number 26, September 2009 , pp. 3381-3413(33)

Publisher: Bentham Science Publishers

How Computational Methods Try to Disclose the Estrogen Receptor Secrecy - Modeling the Flexibility

Authors: Spyrakis, Francesca; Cozzini, Pietro

Source: Current Medicinal Chemistry, Volume 16, Number 23, August 2009 , pp. 2987-3027(41)

Publisher: Bentham Science Publishers

In Silico Quantitative Structure-Toxicity Relationship Study of Aromatic Nitro Compounds

Authors: Pasha, Farhan Ahmad; Neaz, Mohammad Morshed; Cho, Seung Joo; Ansari, Mohiuddin; Mishra, Sunil Kumar; Tiwari, Sharvan

Source: Chemical Biology & Drug Design, Volume 73, Number 5, May 2009 , pp. 537-544(8)

Publisher: Blackwell Publishing

Use of normal modes for structural modeling of proteins: the case study of rat heme oxygenase 1

Authors: Maréchal, Jean-Didier; Perahia, David

Source: European Biophysics Journal, Volume 37, Number 7, September 2008 , pp. 1157-1165(9)

Publisher: Springer

Toward a Molecular Understanding of the Interaction of Dual Specificity Phosphatases with Substrates: Insights from Structure-Based Modeling and High Throughput Screening

Authors: Bakan, Ahmet; Lazo, John S.; Wipf, Peter; Brummond, Kay M.; Bahar, Ivet

Source: Current Medicinal Chemistry, Volume 15, Number 25, October 2008 , pp. 2536-2544(9)

Publisher: Bentham Science Publishers

3-D structure modelling of the Staphylococcus simulans lipase: conformational changes, substrate specificity and novel structural features

Authors: Frikha, Fakher; Ladjimi, Moncef; Gargouri, Youssef; Miled, Nabil

Source: FEMS Microbiology Letters, Volume 286, Number 2, September 2008 , pp. 207-221(15)

Publisher: Blackwell Publishing

Prediction of Cytochrome P450 2B6-Substrate Interactions Using Pharmacophore Ensemble/Support Vector Machine (PhE/SVM) Approach

Authors: Leong, Max K.; Chen, Tzu-Hsien

Source: Medicinal Chemistry, Volume 4, Number 4, July 2008 , pp. 396-406(11)

Publisher: Bentham Science Publishers

Functional Organization and Conformational Dynamics of the Nicotinic Receptor: A Plausible Structural Interpretation of Myasthenic Mutations

Authors: Taly, Antoine; Changeux, Jean-Pierre

Source: Annals of the New York Academy of Sciences, Volume 1132, Number 1, June 2008 , pp. 42-52(11)

Publisher: Blackwell Publishing

QSAR and mechanistic interpretation of estrogen receptor binding

Authors: Serafimova, R.; Todorov, M.; Nedelcheva, D.; Pavlov, T.; Akahori, Y.; Nakai, M.; Mekenyan, O.

Source: SAR and QSAR in Environmental Research, Volume 18, Numbers 3-4, June 2007 , pp. 389-421(33)

Publisher: Taylor and Francis Ltd

Structural Biology, Protein Conformations and Drug Designing

Author: K.V. Radha Kishan,

Source: Current Protein and Peptide Science, Volume 8, Number 4, August 2007 , pp. 376-380(5)

Publisher: Bentham Science Publishers

Protein Flexibility and Mobility in Structure-Based Drug Design

Authors: Ahmed, Aqeel; Kazemi, Sina; Gohlke, Holger

Source: Frontiers in Drug Design & Discovery: Structure-Based Drug Design in the 21st Century, Volume 3, Number 1, 1 March 2007 , pp. 455-476(22)

Publisher: Bentham Science Publishers

Structural Preferences of Neuroprotective S14G-Humanin Peptide Analyzed by Molecular Modeling and Circular Dichroism

Authors: Arturo Rojo-Dominguez,; Guillermo Ramirez-Galicia,; Josef Havel,; Luis Horacio Gutierrez-Gonzalez,

Source: Protein and Peptide Letters, Volume 14, Number 6, June 2007 , pp. 618-624(7)

Publisher: Bentham Science Publishers

Editorial [Hot Topic: Structure-Based Virtual Ligand Screening (Guest Editor: Bruno O. Villoutreix)]

Author: Villoutreix, Bruno O.

Source: Current Protein and Peptide Science, Volume 7, Number 5, October 2006 , pp. 367-367(1)

Publisher: Bentham Science Publishers

Identifying sequence regions undergoing conformational change via predicted continuum secondary structure

Authors: Bodén, Mikael; Bailey, Timothy L.

Source: Bioinformatics, Volume 22, Number 15, 1 August 2006 , pp. 1809-1814(6)

Publisher: Oxford University Press

MI-QSAR models for prediction of corneal permeability of organic compounds

Authors: CHEN, Cheng; YANG, Jie

Source: Acta Pharmacologica Sinica, Volume 27, Number 2, February 2006 , pp. 193-204(12)

Publisher: Blackwell Publishing

The 7 nicotinic acetylcholine receptor: Molecular modelling, electrostatics, and energetics

Authors: Amiri, Shiva; Tai, Kaihsu; Beckstein, Oliver; Biggin, Philip; Sansom, Mark

Source: Molecular Membrane Biology, Volume 22, Number 3, May–June 2005 , pp. 151-162(12)

Publisher: Informa Healthcare

A path planning approach for computing large-amplitude motions of flexible molecules

Authors: Cortés, J.; Siméon, T.; Ruiz de Angulo, V.; Guieysse, D.; Remaud-Siméon, M.; Tran, V.

Source: Bioinformatics, Volume 21, Supplement 1, June 2005 , pp. i116-i125(1)

Publisher: Oxford University Press

The influence of simulation conditions in molecular dynamics investigations of model β-sheet peptides

Authors: Monticelli, Luca; Colombo, Giorgio

Source: Theoretical Chemistry Accounts, Volume 112, Number 3, July 2004 , pp. 145-157(13)

Publisher: Springer