Literature DB >> 12005941

Targeted free energy perturbation.

C Jarzynski1.   

Abstract

In this paper generalization of the free energy perturbation identity is derived, and a computational strategy based on this result is presented. A simple example illustrates the efficiency gains that can be achieved with this method.

Entities:  

Year:  2002        PMID： 12005941     DOI： 10.1103/PhysRevE.65.046122

Source DB:  PubMed          Journal:  Phys Rev E Stat Nonlin Soft Matter Phys        ISSN： 1539-3755


  3 in total

1.  Computing Absolute Free Energy with Deep Generative Models.

Authors:  Xinqiang Ding; Bin Zhang
Journal:  J Phys Chem B       Date:  2020-11-03       Impact factor: 2.991

2.  Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models.

Authors:  Owen C Madin; Simon Boothroyd; Richard A Messerly; Josh Fass; John D Chodera; Michael R Shirts
Journal:  J Chem Inf Model       Date:  2022-02-07       Impact factor: 6.162

Review 3.  New perspectives in cancer drug development: computational advances with an eye to design.

Authors:  Matteo Castelli; Stefano A Serapian; Filippo Marchetti; Alice Triveri; Valentina Pirota; Luca Torielli; Simona Collina; Filippo Doria; Mauro Freccero; Giorgio Colombo
Journal:  RSC Med Chem       Date:  2021-07-07
  3 in total

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