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Academic Journal

The effects of urea, guanidinium chloride and sorbitol on porphyrin aggregation: Molecular dynamics simulation.

Authors : GHADAMGAHI, MARYAM¹ ; AJLOO, DAVOOD

Source: Journal of Chemical Sciences. May2013, Vol. 125 Issue 3, p627-641. 15p. 1 Color Photograph, 2 Diagrams, 1 Chart, 13 Graphs.

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Academic Journal

Molecular Dynamics Simulation of Tryptophan Hydroxylase-1: Binding Modes and Free Energy Analysis to Phenylalanine Derivative Inhibitors.

Authors : Hao Zhong¹ ; Wei Huang² ; Gu He¹

Source: International Journal of Molecular Sciences. May2013, Vol. 14 Issue 5, p9947-9962. 18p. 4 Color Photographs, 5 Diagrams, 2 Charts, 4 Graphs.

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Academic Journal

Influence of size and temperature on the phase stability and thermophysical properties of anatase TiO nanoparticles: molecular dynamics simulation.

Authors : Okeke, George¹; Hammond, Robert¹; Joseph Antony, S.¹

Source: Journal of Nanoparticle Research. Apr2013, Vol. 15 Issue 4, p1-9. 9p. 6 Diagrams, 3 Charts, 5 Graphs.

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Academic Journal

Interaction of β-Lactoglobulin with Resveratrol: Molecular Docking and Molecular Dynamics Simulation Studies.

Authors : Sahihi, M.¹ ; Ghayeb, Y.²; Bordar, A. Khalegh¹

Source: Chemical & Biochemical Engineering Quarterly. Dec2013, Vol. 27 Issue 4, p417-422. 6p.

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Academic Journal

Molecular dynamics simulation for infrared spectroscopy with intramolecular forces from electronic properties of on-the-fly quantum chemical calculations.

Authors : UENo, Seiji¹; Tanimura, Yoshitaka¹ ‐u.ac.jp; TEN‐no, Seiichiro²

Source: International Journal of Quantum Chemistry. Feb2013, Vol. 113 Issue 3, p330-335. 6p.

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Academic Journal

Molecular Dynamics Simulation of Chemokine Receptors in Lipid Bilayer: A Case Study on C- C Chemokine Receptor Type 2.

Authors : Shahlaei, Mohsen¹; Fassihi, Afshin²; Papaleo, Elena³

Source: Chemical Biology & Drug Design. Nov2013, Vol. 82 Issue 5, p534-545. 12p.

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Academic Journal

Dynamics and unfolding pathway of chimeric azurin variants: insights from molecular dynamics simulation.

Authors : Evoli, Stefania; Guzzi, Rita; Rizzuti, Bruno¹

Source: Journal of Biological Inorganic Chemistry (JBIC). Oct2013, Vol. 18 Issue 7, p739-749. 11p.

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Academic Journal

Molecular dynamics simulation of nonsteroidal antiinflammatory drugs, naproxen and relafen, in a lipid bilayer membrane.

Authors : Yousefpour, Abbas¹; Amjad Iranagh, Sepideh¹; Nademi, Yousef¹

Source: International Journal of Quantum Chemistry. Aug2013, Vol. 113 Issue 15, p1919-1930. 12p. 10 Diagrams, 6 Charts, 6 Graphs.

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Academic Journal

Molecular Insight into the Steric Shielding Effect of PEG on the Conjugated Staphylokinase: Biochemical Characterization and Molecular Dynamics Simulation.

Authors : Mu, Qimeng^1,2; Hu, Tao¹ ; Yu, Jingkai¹

Source: PLoS ONE. Jul2013, Vol. 8 Issue 7, p1-10. 10p.

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Academic Journal

Computer molecular-dynamics simulation of the structure of crystal nanomaterials.

Authors : Sarkisov, P.; Butusov, O.¹ ; Meshalkin, V.

Source: Theoretical Foundations of Chemical Engineering. Mar2013, Vol. 47 Issue 2, p83-88. 6p. 1 Black and White Photograph, 1 Diagram, 1 Chart, 6 Graphs.

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