On a sunny day in spring, Lars Olsen, Senior Department Manager at Novonesis, kindly hosted a technical discussion between a group of specialists from Kvantify and fellow specialists from the Bioinformatics and Protein Design Department at Novonesis. The purpose of the get-together was to discuss mutual interests in computational chemistry techniques and for Kvantify to showcase novel developments on quantum algorithms and software as well as physics-based classical methods. This encompassed developments we have recently brought to market on the classical side, including tools for unbinding-kinetics and binding-affinity scoring, delivering performance surpassing other state-of-the-art techniques, but at a fraction of the computational costs. We strongly believe that classical and quantum computing will go hand in hand, also far into the future, and we aim to deliver impact and value across the entire spectrum.
Strengthening bonds
The connection between Novonesis and Kvantify is already well established, and almost a year ago a fruitful collaboration resulted in the announcement of the first-ever quantum computer calculations of an enzymatic reaction. This was an important step as it demonstrated how quantum computations can supplement and interleave with classical methods to deliver energy calculations with chemical accuracy. This work has been further documented and elaborated on in the joint scientific publication “Calculating the energy profile of an enzymaticreaction on a quantum computer”.
Looking ahead
When you work in biosolutions and quantum computing, a lot happens in a year. And the mutual interest in getting updated and discussing new ways to go was clearly reflected in the sheer number of participants from both sides – and not least the good discussions during the meeting. To get the quantum discussions started and establish common ground, Kvantify started out with a presentation on the basics of quantum computing, offering insights into current state of the art and key challenges in the field. This led to a discussion of what we at Kvantify anticipate will be the next realistic industry-relevant applications of quantum computing.
Statement from Nikolaj Zinner (Kvantify):
“There is rising in interest in so-called covalent drugs where the drug binds to the target through sharing of electrons. The challenge is that typical off-the-shelf tools have problems with efficient simulation of those types of bindings. That makes it a really interesting case for quantum computing, and excitingly our new algorithm BEAST-VQE performs very well for this task even on current quantum computers.”
Naturally, the attention in the quantum ecosystem is drawn towards fault-tolerant applications – that is also the case for us at Kvantify – but in the meantime there are lots of interesting things to be done with more near-term hybrid quantum-classical approaches such as VQE. With FAST-VQE, we can achieve chemical accuracy with currently noisy quantum hardware, and with BEAST-VQE we can dramatically scale the size of tractable molecular systems in a cost-efficient way.
Enabling quantum computing as a resource for industries
The meeting was concluded with a live demo of our quantum software development kit (QDK), showing how seamlessly it enables stakeholders in biotech, chemistry, pharma etc. to get started with practically relevant quantum computing. With its command line-based interface, favored by industry experts, it is simple to use, easy to integrate in development workflows, and puts quantum computing tailored for chemistry applications right at the fingertips of industry’s innovative R&D specialists.
Statement from Lars Olsen (Novonesis):
“The new techniques and tools Kvantify have developed are very relevant for our work at Novonesis. Learning about this and how they are making quantum computing available to the industry triggered a lot of curiosity about how those new computational abilities can fit into and benefit our workflows.”
During the meeting, participants openly brought up questions and ideas and vividly discussed them. From Kvantify’s point of view, it was extremely valuable to get an industry leader’s feedback on our developments, and it was great to experience how the availability of novel computational chemistry tools can spur ideas for overcoming current challenges in advancing cutting-edge biosolutions. We are looking very much forward to continuing those dialogues with Novonesis.
