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Abstract

Molecular simulation is increasingly demonstrating its practical value in the investigation of biological systems. Computational modelling of biomolecular systems is an exciting and rapidly developing area, which is expanding significantly in scope. A range of simulation methods has been developed that can be applied to study a wide variety of problems in structural biology and at the interfaces between physics, chemistry and biology. Here, we give an overview of methods and some recent developments in atomistic biomolecular simulation. Some recent applications and theoretical developments are highlighted.Biomolecular simulation and modelling: status, progress and prospects on a Computational mining Biomolecular simulation modelling combined molecular docking-based and pharmacophore-based target prediction strategy through a probabilistic fusion method for target ranking of anti-HIV-I P24-derived peptide mimic promising pharmacophores.

Keywords

Biomolecular simulationĪ„; modelling status; progress; prospects; computational mining approach; combined molecular docking-based; pharmacophore-based; target prediction strategy; probabilistic fusion method; target ranking; anti-HIV-I; P24-derived; peptide mimic; pharmacophores; biomolecular simulation; molecular modelling; molecular dynamics; force fields; quantum mechanics/molecular mechanics; quantum chemical modelling

Article Type

Research Article – Abstract

Publication history

Received: Sep 20, 2017
Accepted: Sep 25, 2017
Published: Oct 01, 2017

Citation

Grigoriadis Ioannis, Grigoriadis George, Grigoriadis Nikolaos, George Galazios (2017) A Computational mining Biomolecular simulation modelling combined molecular docking-based and pharmacophore-based target prediction strategy through a probabilistic fusion method for target ranking of anti-HIV-I P24-derived peptide mimic promising pharmacophores.

Authors Info

Grigoriadis Nikolaos
Department of IT Computer Aided Personalized Myoncotherapy, Cartigenea-Cardiogenea, Neurogenea-Cellgenea, Cordigenea-HyperoligandorolTM,
Biogenea Pharmaceuticals Ltd,
Thessaloniki, Greece;

Grigoriadis Ioannis
Department of Computer Drug Discovery Science, BiogenetoligandorolTM,
Biogenea Pharmaceuticals Ltd,
Thessaloniki, Greece;

Grigoriadis George
Department of Stem Cell Bank and ViroGeneaTM,
Biogenea Pharmaceuticals Ltd,
Thessaloniki, Greece;

George Galazios
Professor of Obstetrics and Gynecology,
Democritus University of Thrace,
Komotini, Greece;

E-mail:Ā biogeneadrug@gmail.com

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