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Molecular Mechanics Force Fields and their Applications in Drug Design

Authors: Pissurlenkar, Raghuvir R.S.; Shaikh, Mushtaque S.; Iyer, Radhakrishnan P.; Coutinho, Evans C.

Source: Anti-Infective Agents in Medicinal Chemistry (Formerly Current Medicinal Chemistry - Anti-Infective Agents), Volume 8, Number 2, April 2009 , pp. 128-150(23)

Publisher: Bentham Science Publishers

TB-LMTO method for an embedded cluster

Authors: Drchal, V.; Kudrnovsky, J.

Source: Philosophical Magazine, Volume 88, Numbers 18-20, June 2008 , pp. 2777-2786(10)

Publisher: Taylor and Francis Ltd

QSAR of aromatic substances: EGFR inhibitory activity of quinazoline analogues

Authors: Deeb, Omar; Clare, Brian

Source: Journal of Enzyme Inhibition and Medicinal Chemistry, Volume 23, Number 6, December 2008 , pp. 763-775(13)

Publisher: Informa Healthcare

Interaction of Porphine with Closed-End Zigzag (6,0) Single-Walled Carbon Nanotube: The Effect of Parameters in DMol³ DFT Calculations

Author: Basiuk, Vladimir A.

Source: Journal of Computational and Theoretical Nanoscience, Volume 5, Number 11, November 2008 , pp. 2114-2118(5)

Publisher: American Scientific Publishers

Structural and Electronic Properties of C₆₀X₆(X = F, Cl, Br and I). A Theoretical Study

Authors: Ibrahim, Medhat; Hameed, Ali Jameel; El-Haes, Hanan; Jalbout, Abraham F.

Source: Journal of Computational and Theoretical Nanoscience, Volume 5, Number 11, November 2008 , pp. 2247-2251(5)

Publisher: American Scientific Publishers

Supramolecular Chemistry In Silico

Authors: Sheehan, Rosemary; Cragg, Peter

Source: Supramolecular Chemistry, Volume 20, Number 5, July 2008 , pp. 443-451(9)

Publisher: Taylor and Francis Ltd

Extension of the GLYCAM06 biomolecular force field to lipids, lipid bilayers and glycolipids

Authors: Tessier, M. B.; DeMarco, M. L.; Yongye, A. B.; Woods, R. J.

Source: Molecular Simulation, Volume 34, Number 4, April 2008 , pp. 349-364(16)

Publisher: Taylor and Francis Ltd

Physics of glycine interactions with halide salts of alkali metals (group I) determined with density, viscosity, and activation energy in aqueous solutions at 310.15 K

Authors: Singh, Man; Pandey, Maneesha

Source: Physics and Chemistry of Liquids, Volume 46, Number 2, April 2008 , pp. 119-139(21)

Publisher: Taylor and Francis Ltd

Interaction of Amino Acids with Single-Walled Carbon Nanotubes: Insights from Density Functional Theory Calculations

Authors: Basiuk, Vladimir A.; Bassiouk, Maria

Source: Journal of Computational and Theoretical Nanoscience, Volume 5, Number 7, July 2008 , pp. 1205-1209(5)

Publisher: American Scientific Publishers

QM/MM theoretical study of the pentacoordinate Mn(III) and resting states of manganese-reconstituted cytochrome P450_cam

Authors: Hirao, Hajime; Cho, Kyung-Bin; Shaik, Sason

Source: JBIC Journal of Biological Inorganic Chemistry, Volume 13, Number 4, May 2008 , pp. 521-530(10)

Publisher: Springer

Enzyme-Substrate Binding Interaction Energies and Their Application to the Cytochrome P450 System

Authors: Lewis, David F.V.; Ito, Yuko; Goldfarb, Peter S.

Source: Current Computer - Aided Drug Design, Volume 4, Number 2, June 2008 , pp. 111-122(12)

Publisher: Bentham Science Publishers

Harmonic averaging of smooth permittivity functions in finite-difference Poisson-Boltzmann Electrostatics

Author: Kottmann, Stephen

Source: Theoretical Chemistry Accounts, Volume 119, Numbers 5-6, April 2008 , pp. 421-427(7)

Publisher: Springer

A Theoretical Study on Interactions Between Mitoxantrone as an Anticancer Drug and DNA: Application in Drug Design

Authors: Riahi, Siavash; Reza Ganjali, Mohammad; Dinarvand, Rassoul; Karamdoust, Sanaz; Bagherzadeh, Kowsar; Norouzi, Parviz

Source: Chemical Biology & Drug Design, Volume 71, Number 5, May 2008 , pp. 474-482(9)

Publisher: Blackwell Publishing

Halogen bonding and the design of new materials: organic bromides, chlorides and perhaps even fluorides as donors

Authors: Politzer, Peter; Murray, Jane; Concha, Monica

Source: Journal of Molecular Modeling, Volume 13, Numbers 6-7, July 2007 , pp. 643-650(8)

Publisher: Springer

Theoretical analysis of the effects of guanine oxidative damage on the properties of B-DNA telomere fragments

Authors: Cysewski, Piotr; Czeleń, Przemysław

Source: Journal of Molecular Modeling, Volume 13, Numbers 6-7, July 2007 , pp. 739-750(12)

Publisher: Springer

Effects of the Hot Electron Interchange Instability on Plasma Confined in a Dipolar Magnetic Field

Authors: Ortiz, E.; Boxer, A.; Ellsworth, J.; Garnier, D.; Hansen, A.; Karim, I.; Kesner, J.; Mauel, M.

Source: Journal of Fusion Energy, Volume 26, Numbers 1-2, June 2007 , pp. 139-144(6)

Publisher: Springer

Electrostatic interactions across a charged lipid bilayer

Authors: Wagner, Alexander; May, Sylvio

Source: European Biophysics Journal, Volume 36, Numbers 4-5, April 2007 , pp. 293-303(11)

Publisher: Springer

Fluorimetric and molecular mechanics study of the inclusion complex of 2-quinoxalinyl-phenoxathiin with β-cyclodextrin

Authors: Matei, Iulia; Nicolae, Anca; Hillebrand, Mihaela

Source: Journal of Inclusion Phenomena and Macrocyclic Chemistry, Volume 57, Numbers 1-4, April 2007 , pp. 597-601(5)

Publisher: Springer

7. PHYSICAL ORIGINS OF SURFACE FORCES

Author: Mate, C. Mathew

Source: Tribology on the Small Scale, December 2007 , pp. 137-186(50)

Publisher: Oxford Scholarship Online Monographs

Calculation of binding affinities of HIV-1 RT and β-secretase inhibitors using the linear interaction energy method with explicit and continuum solvation approaches

Author: English, Niall

Source: Journal of Molecular Modeling, Volume 13, Number 10, October 2007 , pp. 1081-1097(17)

Publisher: Springer