Biochemical and Quantum-mechanical Computers

Koichiro Matsuno

Amirhossein Nourbakhshrezaei, Mark Jones, Kaur Kristjuhan +7 more

We use the benefits and components of classical computers every day. However, there are many types of problems which, as they grow in size, their computational complexity grows larger than classical computers will ever be able to solve. Quantum computing (QC) is a computation model that uses quantum physical properties to solve such problems. QC is at the early stage of large-scale adoption in various industry domains to take advantage of the algorithmic speed-ups it has to offer. It can be applied in a variety of areas, such as computer science, mathematics, chemical and biochemical engineering, and the financial industry. The main goal of this paper is to give an overview to chemical and biochemical researchers and engineers who may not be familiar with quantum computation. Thus, the paper begins by explaining the fundamental concepts of QC. The second contribution this publication tries to tackle is the fact that the chemical engineering literature still lacks a comprehensive review of the recent advances of QC. Therefore, this article reviews and summarizes the state of the art to gain insight into how quantum computation can benefit and optimize chemical engineering issues. A bibliography analysis covers the comprehensive literature in QC and analyzes quantum computing research in chemical engineering on various publication topics, using Clarivate analytics covering the years 1990 to 2020. After the bibliographic analysis, relevant applications of QC in chemical and biochemical engineering are highlighted and a conclusion offers an outlook of future directions within the field.

Jakob Günther, Thomas Weymuth, Moritz Bensberg +18 more

Free energy calculations are at the heart of physics-based analyses of biochemical processes. They allow us to quantify molecular recognition mechanisms, which determine a wide range of biological phenomena, from how cells send and receive signals to how pharmaceutical compounds can be used to treat diseases. Quantitative and predictive free energy calculations require computational models that accurately capture both the varied and intricate electronic interactions between molecules as well as the entropic contributions from the motions of these molecules and their aqueous environment. However, accurate quantum-mechanical energies and forces can be obtained only for small atomistic models and not for large biomacromolecules. Here, we demonstrate how to consistently link accurate quantum-mechanical data obtained for substructures to the overall potential energy of biomolecular complexes using machine learning in an integrated algorithm. We do so using a two-fold quantum embedding strategy where the innermost quantum cores are treated at a very high level of accuracy. We demonstrate the viability of this approach for the molecular recognition of a ruthenium-based anticancer drug by its protein target by applying traditional quantum chemical methods. As such methods scale unfavorably with system size, we analyze the requirements for quantum computers to provide highly accurate energies that affect the resulting free energies. Once the requirements are met, our computational pipeline, FreeQuantum, is able to make efficient use of the quantum-computed energies, thereby enabling quantum computing-enhanced modeling of biochemical processes. This approach combines the exponential speedups of quantum computers for simulating interacting electrons with modern classical simulation techniques that incorporate machine learning to model large molecules.

John H. Reif

Wolfgang Baer, Rita M.R. Pizzi