Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications

Demonstration of fault-tolerant universal quantum gate operations

(2022) Lukas Postler et al.   NATURE

Fault-tolerant operation of a logical qubit in a diamond quantum processor

(2022) M. H. Abobeih et al.   NATURE

Quantum computing in pharma: A multilayer embedding approach for near future applications

(2022) Róbert Izsák et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Quantum computational quantification of protein–ligand interactions

(2022) Josh J. M. Kirsopp et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The Variational Quantum Eigensolver: A review of methods and best practices

(2022) Jules Tilly et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Biomolecular QM/MM Simulations: What Are Some of the “Burning Issues”?

(2021) Qiang Cui et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Entangling logical qubits with lattice surgery

(2021) Alexander Erhard et al.   NATURE

Efficient quantum measurement of Pauli operators in the presence of finite sampling error

(2021) Ophelia Crawford et al.   Quantum

Theory of Trotter Error with Commutator Scaling

(2021) Andrew M. Childs et al.   Physical Review X

Demonstration of the trapped-ion quantum CCD computer architecture

(2021) J. M. Pino et al.   NATURE

Computer-aided understanding and engineering of enzymatic selectivity

(2021) Lunjie Wu et al.   BIOTECHNOLOGY ADVANCES

Exponential suppression of bit or phase errors with cyclic error correction

(2021) et al.   NATURE

Demonstration of Shor Encoding on a Trapped-Ion Quantum Computer

(2021) Nhung H. Nguyen et al.   Physical Review Applied

Fault-tolerant control of an error-corrected qubit

(2021) Laird Egan et al.   NATURE

Strong Quantum Computational Advantage Using a Superconducting Quantum Processor

(2021) Yulin Wu et al.   PHYSICAL REVIEW LETTERS

Measuring All Compatible Operators in One Series of Single-Qubit Measurements Using Unitary Transformations

(2020) Tzu-Ching Yen et al.   Journal of Chemical Theory and Computation

The structure of the oxidized state of cytochrome c oxidase - experiments and theory compared

(2020) Margareta R.A. Blomberg   JOURNAL OF INORGANIC BIOCHEMISTRY

Applications of Quantum Chemistry in Pharmaceutical Process Development: Current State and Opportunities

(2020) Yu-hong Lam et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Deep-neural-network solution of the electronic Schrödinger equation

(2020) Jan Hermann et al.   Nature Chemistry

Demonstration of Adiabatic Variational Quantum Computing with a Superconducting Quantum Coprocessor

(2020) Ming-Cheng Chen et al.   PHYSICAL REVIEW LETTERS

Hartree-Fock on a superconducting qubit quantum computer

(2020) et al.   SCIENCE

Deriving Force-Field Parameters from First Principles Using a Polarizable and Higher Order Dispersion Model

(2019) Koen M. Visscher et al.   Journal of Chemical Theory and Computation

Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications

(2019) Zhifeng Jing et al.   Annual Review of Biophysics

Accelerated Variational Quantum Eigensolver

(2019) Daochen Wang et al.   PHYSICAL REVIEW LETTERS

An adaptive variational algorithm for exact molecular simulations on a quantum computer

(2019) Harper R. Grimsley et al.   Nature Communications

Quantum supremacy using a programmable superconducting processor

(2019) Frank Arute et al.   NATURE

Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution

(2019) Mario Motta et al.   Nature Physics

Benchmarking an 11-qubit quantum computer

(2019) K. Wright et al.   Nature Communications

Protocol for Computational Enzymatic Reactivity Based on Geometry Optimisation

(2018) N. M. F. S. A. Cerqueira et al.   CHEMPHYSCHEM

QM/MM methods for free energies and photochemistry

(2018) Eliot Boulanger et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

New developments in force fields for biomolecular simulations

(2018) Paul S Nerenberg et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Multiscale modeling of enzymes: QM-cluster, QM/MM, and QM/MM/MD: A tutorial review

(2018) Shideh Ahmadi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Perspective: Ab initio force field methods derived from quantum mechanics

(2018) Peng Xu et al.   JOURNAL OF CHEMICAL PHYSICS

On the Difference Between Additive and Subtractive QM/MM Calculations

(2018) Lili Cao et al.   Frontiers in Chemistry

QM Cluster or QM/MM in Computational Enzymology: The Test Case of LigW-Decarboxylase

(2018) Mario Prejanò et al.   Frontiers in Chemistry

A comparison of the Bravyi-Kitaev and Jordan-Wigner transformations for the quantum simulation of quantum chemistry

(2018) Andrew Tranter et al.   Journal of Chemical Theory and Computation

Toward the first quantum simulation with quantum speedup

(2018) Andrew M. Childs et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Quantum Chemistry Calculations on a Trapped-Ion Quantum Simulator

(2018) Cornelius Hempel et al.   Physical Review X

Constrained Variational Quantum Eigensolver: Quantum Computer Search Engine in the Fock Space

(2018) Ilya G. Ryabinkin et al.   Journal of Chemical Theory and Computation

Generalized Unitary Coupled Cluster Wave functions for Quantum Computation

(2018) Joonho Lee et al.   Journal of Chemical Theory and Computation

Encoding Electronic Spectra in Quantum Circuits with Linear T Complexity

(2018) Ryan Babbush et al.   Physical Review X

Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions

(2017) Fahmi Himo   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ability of Bruton’s Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling

(2017) Andrew T. Bender et al.   MOLECULAR PHARMACOLOGY

The mechanism of the Ser-(cis)Ser-Lys catalytic triad of peptide amidases

(2017) N. M. F. S. A. Cerqueira et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Elucidating reaction mechanisms on quantum computers

(2017) Markus Reiher et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Quantum Embedding Theories

(2016) Qiming Sun et al.   ACCOUNTS OF CHEMICAL RESEARCH

QM/MM free energy simulations: recent progress and challenges

(2016) Xiya Lu et al.   MOLECULAR SIMULATION

The theory of variational hybrid quantum-classical algorithms

(2016) Jarrod R McClean et al.   NEW JOURNAL OF PHYSICS

Hybrid Quantum-Classical Approach to Correlated Materials

(2016) Bela Bauer et al.   Physical Review X

Solving strongly correlated electron models on a quantum computer

(2015) Dave Wecker et al.   PHYSICAL REVIEW A

Progress towards practical quantum variational algorithms

(2015) Dave Wecker et al.   PHYSICAL REVIEW A

Efficient Synthesis of Universal Repeat-Until-Success Quantum Circuits

(2015) Alex Bocharov et al.   PHYSICAL REVIEW LETTERS

A variational eigenvalue solver on a photonic quantum processor

(2014) Alberto Peruzzo et al.   Nature Communications

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

(2013) Art D. Bochevarov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts

(2013) Gerald Knizia   Journal of Chemical Theory and Computation

Corrected small basis set Hartree-Fock method for large systems

(2013) Rebecca Sure et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The Bravyi-Kitaev transformation for quantum computation of electronic structure

(2012) Jacob T. Seeley et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Reaction Energies in Proteins Obtained by Combining QM/MM and Large QM Calculations

(2012) LiHong Hu et al.   Journal of Chemical Theory and Computation

Surface codes: Towards practical large-scale quantum computation

(2012) Austin G. Fowler et al.   PHYSICAL REVIEW A

Density-functional tight binding-an approximate density-functional theory method

(2012) Gotthard Seifert et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKaValues

(2011) Chresten R. Søndergaard et al.   Journal of Chemical Theory and Computation

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions

(2011) Mats H. M. Olsson et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The quantum chemical cluster approach for modeling enzyme reactions

(2011) Per E.M. Siegbahn et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

The Bruton tyrosine kinase inhibitor PCI-32765 blocks B-cell activation and is efficacious in models of autoimmune disease and B-cell malignancy

(2010) L. A. Honigberg et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Polarization effects in molecular mechanical force fields

(2009) Piotr Cieplak et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Restrictions on Transversal Encoded Quantum Gate Sets

(2009) Bryan Eastin et al.   PHYSICAL REVIEW LETTERS

Force fields including charge transfer and local polarization effects: Application to proteins containing multi/heavy metal ions

(2008) Dmitri V. Sakharov et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Fault-Tolerant Quantum Computation with Constant Error Rate

(2008) Dorit Aharonov et al.   SIAM JOURNAL ON COMPUTING