Will quantum computing revolutionize drug discovery and bio-sciences in general through it’s application to chemistry problems?

If you think about the concept of In silico drug design, where you pull out a model of a protein and try to dock various compounds on it and try to discover a particular amalgam that binds very well to your protein of interest, the massive parallel processing power afforded by quantum computers will help to perform this task easier and faster.

Simulating the behavior of atoms and molecules requires a gargantuan amount of computing power and mapping their interactions is complex and time consuming to render. And to add another layer of complexity, the electrons within these molecules obey the quirky laws of quantum mechanics. We cannot accurately predict their location or their velocity simultaneously. Thus we resort to employing probability distributions of their location. And thus, trying to model the interaction of a handful of molecules at the same time, while taking all these parameters into account becomes difficult with regular computers. This is where quantum computers shine best. An ordinary computer uses bits (zero and one) as a fundamental unit, quantum computers uses qubits, that can be set to a zero or one or a superposed state of zero and one. These qubits can be linked to create a powerful processor than can simulate a molecule far more efficiently than our conventional supercomputers.

This allows us to simulate molecular interactions with far better accuracy and efficiency and therefore generate data quickly and reliably.

Comments

Post a Comment

Popular posts from this blog

How creative is the new drug development process?

Image
To start,it is worth defining what it means for something to be creative. OED:  The use of imagination or original ideas to create something; inventiveness . MW:  Marked by the ability or power to create : given to creating . CALD:  Producing or using original and unusual ideas.   Having the quality or power of creating. resulting from originality of thought, expression, etc.; imaginative.   A recurring theme of being creative is regularly creating something new. I think something that hurts the perception of creativity in drug development is the notion that to create, one must make a physical discovery. A common criticism of the bio-pharma industry is that a lot of the creativity comes from academia where they are physically creating molecular leads or technologies. Thus, because drug development is just development, it can’t be creative. I have to disagree with that criticism. Meaning that we didn’t come up with something physically novel does not mean drug developmen
Read more

How can protein folding be used for computational drug design?

Image
Protein folding is not just about predicting structures from sequences, but also identifying different states explored by a protein, or understanding the protein landscape. I can think of two/three major additions to the drug design community (apart from designing peptide drugs  and modifying or designing proteins/enzymes), that have originated from protein folding studies:    Incorporating protein flexibility:  We  know for a fact that *a* single conformation is not an adequate representation of a protein molecule. We also know that for enzymes, the lock-and-key hypothesis fails to explain the transition state and hence considered obsolete. Therefore, understanding protein dynamics and flexibility is important as it plays a role in protein function and catalysis. This means, docking or screening ligands with one single protein molecule is not sufficient. Figure (from L to R) : cartoon images of representative folding funnels of flexible proteins, rigid proteins and all-or-
Read more