Accelerated Molecular Dynamics Simulations of Phosphate Binding Proteins
نویسندگان
چکیده
منابع مشابه
Analysis of ligand binding to proteins using molecular dynamics simulations.
This work aims to explore theoretically the molecular mechanisms of ligand binding to proteins through the use of molecular dynamics simulations. The binding of sodium dodecyl sulfate (SDS) to cobra cardio toxin A3 (CTX A3) and thiourea (TOU) to lysozyme have been chosen as the two model systems. Data acquisitions were made by Gromacs software. To begin with, the collisions of ligand molecules ...
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Article history: Received 2 February 2016 Received in revised form 24 May 2016 Accepted 5 June 2016 Available online 11 June 2016 Classical molecular dynamics (MD) simulations were used to study the structural changes in the surfaces of biocompatible phosphate glasseswith compositions (P2O5)0.45(CaO)x(Na2O)0.55−x (x=30, 35, 40) to evaluate their effect on the solubility of the material. Direct ...
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ژورنال
عنوان ژورنال: Biophysical Journal
سال: 2016
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2015.11.2893