Molecular Dynamic Simulation & its Application in Medicinal Chemistry
29-30 August 2016

Title: Molecular Dynamic Simulation & its Application in Medicinal Chemistry

Date: Monday & Tuesday / 29-30 August 2016

Time: 8:00-12:00  / 14:00 -18:00

VenueSchool of Pharmacy, Ardabil University of Medical Sciences, Ardabil, IRAN

Instructor: Saghi Sepehri, PhD Candidate of Medicinal Chemistry

Please contact us for more  information:
Research Office, School of Pharmacy, Ardabil University of Medical Sciences, 5618953141, Ardabil, Iran.
Phone: +98 45 335 22 435, Fax: +98 45 335 22 197   

Molecular dynamics (MD) is a computer simulation method for studying the physical movements of atoms and molecules, and is thus a type of N-body simulation. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamical evolution of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solvingNewton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are calculated using interatomic potentials or molecular mechanicsforce fields. The method was originally developed within the field of theoretical physics in the late 1950s but is applied today mostly in chemical physics, materials science and the modelling of biomolecules.Computer simulations act as a bridge between microscopic length and timescales and the macroscopic world of the laboratory.

GROMACS (GROningen MAchine for Chemical Simulations) is a molecular dynamics package primarily designed for simulations of proteins, lipids and nucleic acids. It was originally developed in the Biophysical Chemistry department of University of Groningen, and is now maintained by contributors in universities and research centers across the world. GROMACS is one of the fastest and most popular software packages available.

The workshop on "Molecular Dynamic simulation and its Application in Drug Design" aims at the introduction of modern drug discovery methods and their application in pharmacy via bringing up the researchers and students.

  • Theoretical concepts trainings
  • Introduction of computational methods in drug design
  • Necessity of perform molecular dynamic simulations in medicinal chemistry projects
  • Preparations executable files to perform molecular dynamics simulations
  • Training of GROMACS software
  • The logical analysis of molecular dynamic simulations results

Click on the Workshop Poster.

Click on the Workshop Program for more details.

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29-30 August 2016