Torsional path integral Monte Carlo method for calculating the absolute quantum free energy of large molecules

Torsional path integral Monte Carlo method for calculating the absolute quantum free energy of large molecules

The torsional PIMC technique for the calculation of the absolute free energy is introduced and applied to the molecules ethane, n-butane, n-octane, and enkephalin. The quantum contributions to torsional degrees of freedom are treated in a fashion that converges systematically to the exact result. Ut...

Descripció completa

Dades bibliogràfiques
Autors principals:	Miller, T, Clary, D
Format:	Journal article
Idioma:	English
Publicat:	2003

Ítems similars

Torsional path integral Monte Carlo method for the quantum simulation of large molecules
per: Miller, T, et al.
Publicat: (2002)

Torsional diffusion Monte Carlo: A method for quantum simulations of proteins
per: Clary, D
Publicat: (2001)

REACTION-PATH ZERO-POINT ENERGY FROM DIFFUSION MONTE-CARLO CALCULATIONS
per: Gregory, J, et al.
Publicat: (1995)

Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters
per: Benoit, D, et al.
Publicat: (2000)

Quantum Monte Carlo Calculations for Minimum Energy Structures
per: Wagner, Lucas K., et al.
Publicat: (2010)

Speed improvement of diffusion quantum Monte Carlo calculations on weakly bound clusters
per: Benoit, D, et al.
Publicat: (1998)

Accurate calculation of the absolute free energy of binding for drug molecules
per: Aldeghi, M, et al.
Publicat: (2015)

Quantum simulation of a hydrated noradrenaline analog with the torsional path integral method
per: Miller, T, et al.
Publicat: (2006)

Quantum simulation of a hydrated noradrenaline analog with the torsional path integral method.
per: Miller, T, et al.
Publicat: (2006)

Validation of the Monte Carlo model of the LOENIEv2 long counter for absolute efficiency calculation
per: Leconte Pierre, et al.
Publicat: (2024-01-01)

Torsional anharmonicity in the conformational thermodynamics of flexible molecules
per: Miller, T, et al.
Publicat: (2005)

CALCULATIONS OF THE TUNNELING SPLITTINGS IN WATER DIMER AND TRIMER USING DIFFUSION MONTE-CARLO
per: Gregory, J, et al.
Publicat: (1995)

Monte Carlo and DFT calculations on the corrosion inhibition efficiency of some benzimide molecules
per: Dyari Mustafa Mamand, et al.
Publicat: (2023-06-01)

Second-order perturbation theory in continuum quantum Monte Carlo calculations
per: Ryan Curry, et al.
Publicat: (2023-11-01)

Spin Susceptibility in Neutron Matter from Quantum Monte Carlo Calculations
per: Luca Riz, et al.
Publicat: (2020-11-01)

Excited state calculations in solids by auxiliary-field quantum Monte Carlo
per: Fengjie Ma, et al.
Publicat: (2013-01-01)

Quantum computing quantum Monte Carlo with hybrid tensor network for electronic structure calculations
per: Shu Kanno, et al.
Publicat: (2024-06-01)

Quantum Metropolis-Hastings algorithm with the target distribution calculated by quantum Monte Carlo integration
per: Koichi Miyamoto
Publicat: (2023-07-01)

REDUCED-DIMENSION QUANTUM CALCULATIONS FOR MOLECULE-SURFACE REACTIONS
per: Munn, N, et al.
Publicat: (1995)

A Quantum Monte Carlo method at fixed energy
per: Farhi, Edward, et al.
Publicat: (2016)

Quantum Monte Carlo for accurate energies and materials design
per: Saritas, Kayahan
Publicat: (2017)

Multilevel Monte Carlo path simulation
per: Giles, M
Publicat: (2008)

Multilevel Monte Carlo path simulation.
per: Giles, M
Publicat: (2007)

QMC-SW: A simple workflow for quantum Monte Carlo calculations in chemistry
per: Vladimir Konkov, et al.
Publicat: (2019-01-01)

Atomic Nuclei From Quantum Monte Carlo Calculations With Chiral EFT Interactions
per: Stefano Gandolfi, et al.
Publicat: (2020-04-01)

Vibrato Monte Carlo and the calculation of greeks
per: Keegan, S
Publicat: (2008)

Vibrato Monte Carlo and the calculation of greeks
per: Keegan, S
Publicat: (2008)

CALCULATION OF EXPECTATION VALUES OF MOLECULAR-SYSTEMS USING DIFFUSION MONTE-CARLO IN CONJUNCTION WITH THE FINITE-FIELD METHOD
per: Sandler, P, et al.
Publicat: (1994)

Torsional anharmonicity in transition state theory calculations.
per: Sturdy, Y, et al.
Publicat: (2007)

Multi-level Monte Carlo path simulation
per: Giles, M
Publicat: (2006)

Quantum free energies of the conformers of glycine on an ab initio potential energy surface
per: Miller, T, et al.
Publicat: (2004)

Quantum dynamical Hamiltonian Monte Carlo
per: Owen Lockwood, et al.
Publicat: (2024-08-01)

Quantum symmetrization transition in superconducting sulfur hydride from quantum Monte Carlo and path integral molecular dynamics
per: Romain Taureau, et al.
Publicat: (2024-03-01)

Combining ab initio computations, neural networks, and diffusion Monte Carlo: An efficient method to treat weakly bound molecules
per: Brown, D, et al.
Publicat: (1996)

Scaling advantage over path-integral Monte Carlo in quantum simulation of geometrically frustrated magnets
per: Andrew D. King, et al.
Publicat: (2021-02-01)

Lifetime Test of Tracked Vehicle Torsion Bars using Monte Carlo Method
per: Jan Furch, et al.
Publicat: (2020-10-01)

Improved cache performance in Monte Carlo transport calculations using energy banding
per: Siegel, A., et al.
Publicat: (2018)

Monte Carlo calculations of nucleon-induced fission in the GeV energy range
per: Meo Sergio Lo, et al.
Publicat: (2017-01-01)

Monte Carlo calculation of proton stopping power and ranges in water for therapeutic energies
per: Bozkurt Ahmet
Publicat: (2017-01-01)

INVESTIGATION ON DETERMINISTIC TRUNCATION TO CONTINUOUS ENERGY MONTE CARLO NEUTRON TRANSPORT CALCULATION
per: Kim Inhyung, et al.
Publicat: (2021-01-01)