Efficiently computing pathway free energies: New approaches based on chain-of-replica and Non-Boltzmann Bennett reweighting schemes-Reference-Cited by-同舟云学术

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Efficiently computing pathway free energies: New approaches based on chain-of-replica and Non-Boltzmann Bennett reweighting schemes

Published:2015-05 Issue:5 Volume:1850 Page:944-953
ISSN:0304-4165
Container-title:Biochimica et Biophysica Acta (BBA) - General Subjects
language:en
Short-container-title:Biochimica et Biophysica Acta (BBA) - General Subjects

Author:

Hudson Phillip S.,White Justin K.,Kearns Fiona L.,Hodoscek Milan,Boresch Stefan,Lee Woodcock H.

Funder

NIH

DOE

University of South Florida

NSF

XSEDE

NIH, National Heart, Lung, and Blood Institute

Publisher

Elsevier BV

Subject

Molecular Biology,Biochemistry,Biophysics

Reference114 articles.

1. High-temperature equation of state by a perturbation method. I. Nonpolar gases;Zwanzig;J. Chem. Phys.,1954

2. High-temperature equation of state by a perturbation method. II. Polar gases;Zwanzig;J. Chem. Phys.,1955

3. Perspective on free-energy perturbation calculations for chemical equilibria;Jorgensen;J. Chem. Theory Comput.,2008

4. Good practices in free-energy calculations;Pohorille;J. Phys. Chem. B,2010

5. Statistical mechanics of fluid mixtures;Kirkwood;J. Chem. Phys.,1935

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