Extrapolation and perturbation schemes for accelerating the convergence of quantum mechanical free energy calculations via the Fourier path-integral Monte Carlo method

Steven L. Mielke; Jay Srinivasan; Donald G. Truhlar

doi:10.1063/1.481491

Extrapolation and perturbation schemes for accelerating the convergence of quantum mechanical free energy calculations via the Fourier path-integral Monte Carlo method

The Journal of Chemical Physics ◽

10.1063/1.481491 ◽

2000 ◽

Vol 112 (20) ◽

pp. 8758-8764 ◽

Cited By ~ 24

Author(s):

Steven L. Mielke ◽

Jay Srinivasan ◽

Donald G. Truhlar

Keyword(s):

Monte Carlo ◽

Free Energy ◽

Monte Carlo Method ◽

Path Integral ◽

Free Energy Calculations ◽

Quantum Mechanical ◽

Path Integral Monte Carlo ◽

Energy Calculations

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Quantum free‐energy calculations: Optimized Fourier path‐integral Monte Carlo computation of coupled vibrational partition functions

The Journal of Chemical Physics ◽

10.1063/1.462948 ◽

1992 ◽

Vol 97 (5) ◽

pp. 3647-3667 ◽

Cited By ~ 27

Author(s):

Robert Q. Topper ◽

Donald G. Truhlar

Keyword(s):

Monte Carlo ◽

Free Energy ◽

Path Integral ◽

Free Energy Calculations ◽

Partition Functions ◽

Path Integral Monte Carlo ◽

Energy Calculations ◽

Monte Carlo Computation

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

The Journal of Chemical Physics ◽

10.1063/1.1568727 ◽

2003 ◽

Vol 119 (1) ◽

pp. 68-76 ◽

Cited By ~ 27

Author(s):

Thomas F. Miller ◽

David C. Clary

Keyword(s):

Monte Carlo ◽

Free Energy ◽

Monte Carlo Method ◽

Path Integral ◽

Path Integral Monte Carlo ◽

Large Molecules ◽

The Absolute ◽

Absolute Quantum

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Calculation of Exchange Frequencies in bccHe3with the Path-Integral Monte Carlo Method

Physical Review Letters ◽

10.1103/physrevlett.59.380 ◽

1987 ◽

Vol 59 (3) ◽

pp. 380-380 ◽

Cited By ~ 8

Author(s):

D. M. Ceperley ◽

G. Jacucci

Keyword(s):

Monte Carlo ◽

Monte Carlo Method ◽

Path Integral ◽

Path Integral Monte Carlo

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Extending fragment-based free energy calculations with library monte carlo simulation: Annealing in interaction space

Journal of Computational Chemistry ◽

10.1002/jcc.21695 ◽

2010 ◽

Vol 32 (6) ◽

pp. 1135-1143 ◽

Cited By ~ 5

Author(s):

Steven Lettieri ◽

Artem B. Mamonov ◽

Daniel M. Zuckerman

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Free Energy ◽

Interaction Space ◽

Free Energy Calculations ◽

Energy Calculations

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Calculation of the Scattering Pseudopotential for the Helium Atom Free Thermalized Positron using Quantum Path Integral Monte Carlo Method

Molecular Simulation ◽

10.1080/08927029108022154 ◽

1991 ◽

Vol 7 (3-4) ◽

pp. 205-219 ◽

Cited By ~ 8

Author(s):

S. V. Shevkunov ◽

O. M. Roshchinenko ◽

P. N. Vorontsov-Velyaminov

Keyword(s):

Monte Carlo ◽

Monte Carlo Method ◽

Helium Atom ◽

Path Integral ◽

Path Integral Monte Carlo

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Fundamental Reaction Pathway for Peptide Metabolism by Proteasome: Insights from First-Principles Quantum Mechanical/Molecular Mechanical Free Energy Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp405337v ◽

2013 ◽

Vol 117 (43) ◽

pp. 13418-13434 ◽

Cited By ~ 25

Author(s):

Donghui Wei ◽

Lei Fang ◽

Mingsheng Tang ◽

Chang-Guo Zhan

Keyword(s):

Free Energy ◽

First Principles ◽

Reaction Pathway ◽

Free Energy Calculations ◽

Quantum Mechanical ◽

Energy Calculations ◽

Peptide Metabolism

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Finite temperature ab initio calculation by path integral Monte Carlo method

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1997)65:5<471::aid-qua11>3.0.co;2-6 ◽

1997 ◽

Vol 65 (5) ◽

pp. 471-476

Author(s):

H. Kawabe ◽

K. Kodama ◽

H. Nagao ◽

K. Nishikawa

Keyword(s):

Monte Carlo ◽

Monte Carlo Method ◽

Ab Initio ◽

Path Integral ◽

Finite Temperature ◽

Ab Initio Calculation ◽

Path Integral Monte Carlo

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ChemInform Abstract: Elucidating the Nature of Enzyme Catalysis Utilizing a New Twist on an Old Methodology: Quantum Mechanical-Free Energy Calculations on Chemical Reactions in Enzymes and in Aqueous Solution

ChemInform ◽

10.1002/chin.200118260 ◽

2001 ◽

Vol 32 (18) ◽

pp. no-no

Author(s):

Peter A. Kollman ◽

Bernd Kuhn ◽

Oreola Donini ◽

Mikael Perakyla ◽

Rob Stanton ◽

...

Keyword(s):

Aqueous Solution ◽

Free Energy ◽

Chemical Reactions ◽

Enzyme Catalysis ◽

Free Energy Calculations ◽

Quantum Mechanical ◽

Energy Calculations

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Quantum annealing by the path-integral Monte Carlo method: The two-dimensional random Ising model

Physical Review B ◽

10.1103/physrevb.66.094203 ◽

2002 ◽

Vol 66 (9) ◽

Cited By ~ 86

Author(s):

Roman Martoňák ◽

Giuseppe E. Santoro ◽

Erio Tosatti

Keyword(s):

Monte Carlo ◽

Monte Carlo Method ◽

Ising Model ◽

Path Integral ◽

Two Dimensional ◽

Quantum Annealing ◽

Path Integral Monte Carlo ◽

Random Ising Model

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Variational upper and lower bounds on quantum free energy and energy differences via path integral Monte Carlo

The Journal of Chemical Physics ◽

10.1063/1.468543 ◽

1995 ◽

Vol 102 (10) ◽

pp. 4151-4159 ◽

Cited By ~ 7

Author(s):

Gordon J. Hogenson ◽

William P. Reinhardt

Keyword(s):

Monte Carlo ◽

Free Energy ◽

Lower Bounds ◽

Path Integral ◽

Upper And Lower Bounds ◽

Path Integral Monte Carlo

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