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

Analysis of oligomeric proteins during unfolding by pH and temperature

Authors: Bhattacharya, Pradip; Ganeshan, Tamil; Nandi, Soumiyadeep; Srivastava, Alok; Singh, Prashant; Rehan, Mohommad; Rashkush, Reshmi; Subbarao, Naidu; Lynn, Andrew

Source: Journal of Molecular Modeling, Volume 15, Number 9, September 2009 , pp. 1013-1025(13)

Publisher: Springer

Implementation of a perturbation model for a dilute binary liquid and comparison of model mass diffusion coefficients with microgravity experiment results for liquid Pb 1 wt % Au

Authors: Scott, Paul J.; Smith, Reginald W.

Source: Canadian Journal of Physics, Volume 87, Number 8, 1 August 2009 , pp. 933-944(12)

Publisher: NRC Research Press

Phase transformation of Cu precipitate in Fe-Cu alloy studied using self-guided molecular dynamics

Authors: Abe, Y.; Jitsukawa, S.

Source: Philosophical Magazine Letters, Volume 89, Number 9, September 2009 , pp. 535-543(9)

Publisher: Taylor and Francis Ltd

A Study of Energy Dissipation in Exfoliated Polyurethane/Organoclay Nanocomposites

Authors: Jin, J.; Chen, L.; Song, M.

Source: Journal of Nanoscience and Nanotechnology, Volume 9, Number 11, November 2009 , pp. 6453-6459(7)

Publisher: American Scientific Publishers

Computer Simulation Study of Model Nafion Membrane in Water/Methanol Solvent

Authors: Chertovich, Alexander; Khalatur, Pavel G.; Khokhlov, Alexei R.

Source: Composite Interfaces, Volume 16, Number 4, 2009 , pp. 547-577(31)

Publisher: VSP, an imprint of Brill

Molecular dynamics simulations of peptides on calcite surface

Authors: Yang, Mingjun; Mark Rodger, P.; Harding, John; Stipp, S. L. S.

Source: Molecular Simulation, Volume 35, Number 7, June 2009 , pp. 547-553(7)

Publisher: Taylor and Francis Ltd

Development of suitable interatomic potentials for simulation of liquid and amorphous Cu-Zr alloys

Authors: Mendelev, M. I.; Kramer, M. J.; Ott, R. T.; Sordelet, D. J.; Yagodin, D.; Popel, P.

Source: Philosophical Magazine, Volume 89, Number 11, April 2009 , pp. 967-987(21)

Publisher: Taylor and Francis Ltd

One membrane protein, two structures and six environments: a comparative molecular dynamics simulation study of the bacterial outer membrane protein PagP

Authors: Cox, Katherine; Sansom, Mark

Source: Molecular Membrane Biology, Volume 26, Number 4, March 2009 , pp. 205-214(10)

Publisher: Informa Healthcare

Polymer Translocation through a Nanopore: A Showcase of Anomalous Diffusion

Authors: Milchev, A.; Dubbeldam, Johan L. A.; Rostiashvili, Vakhtang G.; Vilgis, Thomas A.

Source: Annals of the New York Academy of Sciences, Volume 1161, Number 1, April 2009 , pp. 95-104(10)

Publisher: Blackwell Publishing

The hemoglobins of the sub-Antarctic fish Cottoperca gobio, a phyletically basal species - oxygen-binding equilibria, kinetics and molecular dynamics

Authors: Giordano, Daniela; Boechi, Leonardo; Vergara, Alessandro; Martí, Marcelo A.; Samuni, Uri; Dantsker, David; Grassi, Luigi; Estrin, Darío A.; Friedman, Joel M.; Mazzarella, Lelio; di Prisco, Guido; Verde, Cinzia

Source: FEBS Journal, Volume 276, Number 8, April 2009 , pp. 2266-2277(12)

Publisher: Blackwell Publishing

Molecular dynamics simulation of the interaction between a mixed dislocation and a stacking fault tetrahedron

Authors: Lee, H. -J.; Wirth, B. D.

Source: Philosophical Magazine, Volume 89, Number 9, March 2009 , pp. 821-841(21)

Publisher: Taylor and Francis Ltd

Switching conformation of cyclo(histidyl-histidyl) dipeptide: dynamics and density functional theory study

Authors: Abiram, A.; Kolandaivel, P.

Source: Molecular Simulation, Volume 35, Number 5, April 2009 , pp. 409-418(10)

Publisher: Taylor and Francis Ltd

Molecular dynamics simulation of diffusion in supercooled Cu-Zr alloys

Authors: Mendelev, M. I.; Kramer, M. J.; Ott, R. T.; Sordelet, D. J.

Source: Philosophical Magazine, Volume 89, Number 2, January 2009 , pp. 109-126(18)

Publisher: Taylor and Francis Ltd

Structural and Electronic Properties of Amorphous Semiconductors Hg_0.5Cd_0.5Te: A First-Principles Study

Authors: Wang, Liang; Chen, Xiao-Shuang; Zhou, Xiao-Hao; Lu, Wei; Zhao, Ji-Jun

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 2, February 2009 , pp. 364-368(5)

Publisher: American Scientific Publishers

Probing the interactions of the solvated electron with DNA by molecular dynamics simulations: II. bromodeoxyuridine-thymidine mismatched DNA

Authors: Gantchev, Tsvetan; Hunting, Darel

Source: Journal of Molecular Modeling, Volume 15, Number 1, January 2009 , pp. 9-23(15)

Publisher: Springer

Computational Biology of Olfactory Receptors

Author: Crasto, Chiquito J.

Source: Current Bioinformatics, Volume 4, Number 1, January 2009 , pp. 8-15(8)

Publisher: Bentham Science Publishers

Conformational dynamics of the mitochondrial ADP/ATP carrier: a simulation study

Authors: Johnston, Jennifer; Khalid, Syma; Sansom, Mark

Source: Molecular Membrane Biology, Volume 25, Numbers 6-7, September 2008 , pp. 506-517(12)

Publisher: Informa Healthcare

Computer aided design and operation of industrial poly(vinyl chloride) batch suspension polymerisation reactors

Authors: Krallis, A.; Kiparissides, C.

Source: Plastics, Rubber and Composites, Volume 37, Numbers 9-10, December 2008 , pp. 436-441(6)

Publisher: Maney Publishing

Using molecular dynamic simulation data of calcite in a wide pressure range to calculate some of its thermodynamic properties via some universal equations of state

Authors: Akbarzadeh, Hamed; Shokouhi, Mohammad; Parsafar, Gholam Abbas

Source: Molecular Physics, Volume 106, Numbers 21-23, November 2008 , pp. 2545-2556(12)

Publisher: Taylor and Francis Ltd