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Academic Journal

Statistical Estimation of the Protein-Ligand Binding Free Energy Based On Direct Protein-Ligand Interaction Obtained by Molecular Dynamics Simulation.

  • Source: Pharmaceuticals (14248247). Oct2012, Vol. 5 Issue 10, p1064-1079. 16p. 6 Charts, 1 Graph.

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Academic Journal

Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac.

  • Source: International Journal of Molecular Sciences. Aug2012, Vol. 13 Issue 8, p9572-9583. 12p. 3 Diagrams, 3 Charts, 1 Graph.

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Academic Journal

The Interaction of Polyphenol Flavonoids with β-lactoglobulin: Molecular Docking and Molecular Dynamics Simulation Studies.

  • Source: Journal of Macromolecular Science: Physics. Dec2012, Vol. 51 Issue 12, p2311-2323. 13p. 1 Black and White Photograph, 4 Diagrams, 2 Charts, 3 Graphs.

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Academic Journal

The Evolution of HLA-B*3501 Binding Affinity to Variable Immunodominant NP418-426 Peptides from 1918 to 2009 Pandemic Influenza A Virus: A Molecular Dynamics Simulation and Free Energy Calculation Study.

  • Source: Chemical Biology & Drug Design. Jun2012, Vol. 79 Issue 6, p1025-1032. 8p. 2 Diagrams, 3 Charts, 6 Graphs.

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Academic Journal

Structure Prediction, Molecular Dynamics Simulation and Docking Studies of D-Specific Dehalogenase from Rhizobium sp. RC1.

  • Source: International Journal of Molecular Sciences. Dec2012, Vol. 13 Issue 12, p15724-15754. 32p. 17 Diagrams, 3 Charts, 5 Graphs.

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Ab initio molecular dynamics simulation of binary NiNb bulk metallic glass: validation of the cluster-plus-glue-atom model.

  • Source: Journal of Materials Science. Nov2012, Vol. 47 Issue 21, p7628-7634. 7p. 2 Charts, 5 Graphs.

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Academic Journal

Intrinsic Electric Fields in Ionic Liquids Determined by Vibrational Stark Effect Spectroscopy and Molecular Dynamics Simulation.

  • Source: Chemistry - A European Journal. Sep2012, Vol. 18 Issue 38, p11904-11908. 5p.

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Academic Journal

Investigation of the characteristics of heat current in a nanofluid based on molecular dynamics simulation.

  • Source: Applied Physics A: Materials Science & Processing. Sep2012, Vol. 108 Issue 3, p537-544. 8p. 9 Graphs.

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Academic Journal

Orbital free ab initio molecular dynamics simulation study of some static and dynamic properties of liquid noble metals.

  • Source: Condensed Matter Physics. 2012, Vol. 15 Issue 3, p1-19. 19p.

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Academic Journal

An improved structural characterisation of reduced French bean plastocyanin based on NMR data and local-elevation molecular dynamics simulation.

  • Source: European Biophysics Journal. Jul2012, Vol. 41 Issue 7, p579-595. 17p. 2 Diagrams, 19 Graphs.

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  • 1-10 of  139 results for ""Molecular Dynamics Simulation""