TY - JOUR

T1 - Quantum computing for chemical and biomolecular product design

AU - Andersson, Martin P.

AU - Jones, Mark N.

AU - Mikkelsen, Kurt V.

AU - You, Fengqi

AU - Mansouri, Seyed Soheil

N1 - Publisher Copyright: © 2021 The Author(s)

PY - 2022/6

Y1 - 2022/6

N2 - Chemical process design has for long been benefiting from computer-aided methods and tools to develop new processes and services that can meet the needs of society. Chemical and biomolecular product design could also benefit from the use of computer-aided solution strategies and computational power to efficiently solve the problems at various scales as the complexity and size of problems grow. In this context, new modes of computation such as quantum computing are receiving increasing attention. While quantum computing has been in development for quite some time, the development of the technology to the point of making commercial use of such resources is quite recent, and still quite limited in scope. However, projections point to a rapid development of quantum computing resources becoming available to academia and industry, which opens potential application areas in chemical and biomolecular product design. With the advent of hybrid algorithms that are able to take advantage of both classical computing and quantum computing resources, as quantum computing grows, more and more problems relevant for chemical product design will become solvable. In this paper, some perspectives are given by identifying a set of needs and challenges for a selected set of opportunities, such as quantum chemistry-based property prediction, protein folding, complex multi-step chemical reactions, and molecular reaction dynamics.

AB - Chemical process design has for long been benefiting from computer-aided methods and tools to develop new processes and services that can meet the needs of society. Chemical and biomolecular product design could also benefit from the use of computer-aided solution strategies and computational power to efficiently solve the problems at various scales as the complexity and size of problems grow. In this context, new modes of computation such as quantum computing are receiving increasing attention. While quantum computing has been in development for quite some time, the development of the technology to the point of making commercial use of such resources is quite recent, and still quite limited in scope. However, projections point to a rapid development of quantum computing resources becoming available to academia and industry, which opens potential application areas in chemical and biomolecular product design. With the advent of hybrid algorithms that are able to take advantage of both classical computing and quantum computing resources, as quantum computing grows, more and more problems relevant for chemical product design will become solvable. In this paper, some perspectives are given by identifying a set of needs and challenges for a selected set of opportunities, such as quantum chemistry-based property prediction, protein folding, complex multi-step chemical reactions, and molecular reaction dynamics.

U2 - 10.1016/j.coche.2021.100754

DO - 10.1016/j.coche.2021.100754

M3 - Review

AN - SCOPUS:85118556816

VL - 36

JO - Current Opinion in Chemical Engineering

JF - Current Opinion in Chemical Engineering

SN - 2211-3398

M1 - 100754

ER -