Related papers: High-Quality Protein Force Fields with Noisy Quant…
Quantum chemistry simulations on a quantum computer suffer from the overhead needed for encoding the fermionic problem in a bosonic system of qubits. By exploiting the block diagonality of a fermionic Hamiltonian, we show that the number of…
The real world obeys quantum physics and quantum computing presents an alternative way to map physical problems to systems that follow the same laws. Such computation fundamentally constitutes a better way to understand the most challenging…
In this Chapter we review our works on force fields for molecular simulations of protein systems. We first discuss the functional forms of the force fields and present some extensions of the conventional ones. We then present various…
The development of reliable and extensible molecular mechanics (MM) force fields -- fast, empirical models characterizing the potential energy surface of molecular systems -- is indispensable for biomolecular simulation and computer-aided…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Current quantum computing hardware is restricted by the availability of only few, noisy qubits which limits the investigation of larger, more complex molecules in quantum chemistry calculations on quantum computers in the near-term. In this…
Quantum heuristics have shown promise in solving various optimization problems, including lattice protein folding. Equally relevant is the inverse problem, protein design, where one seeks sequences that fold to a given target structure. The…
Ranking the binding of small molecules to protein receptors through physics-based computation remains challenging. Though inroads have been made using free energy methods, these fail when the underlying classical mechanical force fields are…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) to obtain quantitative quantum-chemistry results on molecules that…
Computational prediction of enzyme mechanism and protein function requires accurate physics-based models and suitable sampling. We discuss recent advances in large-scale quantum mechanical (QM) modeling of biochemical systems that have…
Protein folding -- the problem of predicting the spatial structure of a protein given its sequence of amino-acids -- has attracted considerable research effort in biochemistry in recent decades. In this work, we explore the potential of…
Quantum computing promises to revolutionize various fields, yet the execution of quantum programs necessitates an effective compilation process. This involves strategically mapping quantum circuits onto the physical qubits of a quantum…
We explore how the fundamental problems in quantum molecular dynamics can be modelled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Modeling and simulating the protein folding process overall remains a grand challenge in computational biology. We systematically investigate end-to-end quantum algorithms for simulating various protein dynamics with effects, such as…
Advances in quantum simulator technology is increasingly required because research on quantum algorithms is becoming more sophisticated and complex. State vector simulation utilizes CPU and memory resources in computing nodes exponentially…
As quantum computing technology improves and quantum computers with a small but non-trivial number of N > 100 qubits appear feasible in the near future the question of possible applications of small quantum computers gains importance. One…
This work presents the implementation of a fragment-based, quantum-centric supercomputing workflow for computing molecular electronic structure using quantum hardware. The workflow is applied to predict the relative energies of two…
Quantum field theory (QFT) simulations are a potentially important application for noisy intermediate scale quantum (NISQ) computers. The ability of a quantum computer to emulate a QFT, therefore, constitutes a natural application-centric…