Measuring Analytic Gradients of General Quantum Evolution with the Stochastic Parameter Shift Rule

Autor: Leonardo Banchi, Gavin E. Crooks

Publikováno v: Quantum, Vol 5, p 386 (2021)

Hybrid quantum-classical optimization algorithms represent one of the most promising application for near-term quantum computers. In these algorithms the goal is to optimize an observable quantity with respect to some classical parameters, using feed

Externí odkaz: https://doaj.org/article/3a8672fe4fa643ceb40865fc6cf6760a

Quantifying Configuration-Sampling Error in Langevin Simulations of Complex Molecular Systems

Autor: Josh Fass, David A. Sivak, Gavin E. Crooks, Kyle A. Beauchamp, Benedict Leimkuhler, John D. Chodera

Publikováno v: Entropy, Vol 20, Iss 5, p 318 (2018)

While Langevin integrators are popular in the study of equilibrium properties of complex systems, it is challenging to estimate the timestep-induced discretization error: the degree to which the sampled phase-space or configuration-space probability

Externí odkaz: https://doaj.org/article/b60a535852db43bc8f751bb43eb0c280

Protein-Ligand Binding Free-Energy Calculations with ARROW─A Purely First-Principles Parameterized Polarizable Force Field

Autor: Grzegorz Nawrocki, Igor Leontyev, Serzhan Sakipov, Mikhail Darkhovskiy, Igor Kurnikov, Leonid Pereyaslavets, Ganesh Kamath, Ekaterina Voronina, Oleg Butin, Alexey Illarionov, Michael Olevanov, Alexander Kostikov, Ilya Ivahnenko, Dhilon S. Patel, Subramanian K. R. S. Sankaranarayanan, Maria G. Kurnikova, Christopher Lock, Gavin E. Crooks, Michael Levitt, Roger D. Kornberg, Boris Fain

Publikováno v: Journal of chemical theory and computation. 18(12)

Protein-ligand binding free-energy calculations using molecular dynamics (MD) simulations have emerged as a powerful tool for in silico drug design. Here, we present results obtained with the ARROW force field (FF)─a multipolar polarizable and phys

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7a6647496d656a1bce2d90a505a2fc60
https://pubmed.ncbi.nlm.nih.gov/36459593

Fixed-Depth Two-Qubit Circuits and the Monodromy Polytope

Autor: Eric C. Peterson, Gavin E. Crooks, Robert S. Smith

Publikováno v: Quantum, Vol 4, p 247 (2020)

For a native gate set which includes all single-qubit gates, we apply results from symplectic geometry to analyze the spaces of two-qubit programs accessible within a fixed number of gates. These techniques yield an explicit description of this subsp

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::971b45aad24bd8deef9e9f9aa30361ad

Quantifying configuration-sampling error in Langevin simulations of complex molecular systems

Autor: John D. Chodera, Benedict Leimkuhler, Kyle A. Beauchamp, Gavin E. Crooks, Josh Fass, David A. Sivak

Publikováno v: Entropy (Basel, Switzerland)
Entropy, Vol 20, Iss 5, p 318 (2018)
Entropy; Volume 20; Issue 5; Pages: 318
Fass, J, Sivak, D, Crooks, G, Beauchamp, K, Leimkuhler, B & Chodera, J 2018, ' Quantifying configuration-sampling error in Langevin simulations of complex molecular systems ', Entropy, vol. 20, no. 5 . https://doi.org/10.3390/e20050318

While Langevin integrators are popular in the study of equilibrium properties of complex systems, it is challenging to estimate the timestep-induced discretization error: the degree to which the sampled phase-space or configuration-space probability

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::571a6cd3b6ef9db53dc548bba15879bc