User driven molecular modeling in drug design

demonstration of a user-driven molecular interaction simulation developed at Cardiff University and implemented in Zodiac (www.zeden.org).

Category:

Science & Technology

Tags:

• Drug
• design
• haptic
• technology
• drug
• molecular
• simulation
• zodiac

[maciejwrotek]

@1czelaya The FOLD.IT project(game) was able to solve one particular difficult protein folding, that automated docking could not. That is how i heard about it and that is why I also ask, if this process of manual docking is useful as fold.it was useful in protein folding.

Or simplt, does joystick method can make u dock ligand to some extent ?

[1czelaya]

@maciejwrotek I'm sorry, are you asking wether the dynamics of protein folding helpful? If so, the protein folding problem is an enigma. I've heard many lectures on the matter. I've yet to hear any ground breaking theories on how this complicated, yet incredibly fast, process occurs. Understanding the protein problem is further complicated by how water(a molecule that is highly polarized) interacts with the charged portions of the amino acids on the protein.

[maciejwrotek]

@1czelaya it reminds me project fold.it Does this help to dock molecules better and faster ?

[1czelaya]

We use quantum theory when mapping the molecular structures of drugs.

Currently, our research group uses charge density studies that entail the mathematical wavefunctions of molecular quantum mechanics (3-D Schrodinger Equation).

Electron density studies are vital because they help in understanding the concentration of electronic distrubitions.

Statistical Mechanics (which uses the Hamiltonian and eigenvalues from QM) is still the main driving force behind most theoretical research.

[atifrocks]

Any information on relation of quantum mechanics to drug design?

[albyMassA]

Fantastic!

[erikaandnyc]

cool!! bravo biotech! :)