Calculation of Free Energy Landscape in Multi-Dimensions with Hamiltonian-Exchange Umbrella Sampling on Petascale Supercomputer-Reference-Cited by-同舟云学术

Calculation of Free Energy Landscape in Multi-Dimensions with Hamiltonian-Exchange Umbrella Sampling on Petascale Supercomputer

Published:2012-10-17 Issue:11 Volume:8 Page:4672-4680
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Jiang Wei¹,Luo Yun¹,Maragliano Luca²,Roux Benoît¹²

Affiliation:

1. Argonne Leadership Computing Facility, Argonne National Laboratory, 9700 South Cass Avenue, Building 240, Argonne, Illinois 60439, United States

2. Department of Biochemistry and Molecular Biology, Gordon Center for Integrative Science, University of Chicago, 929 57th Street, Chicago, Illinois 60637, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct300468g

Reference35 articles.

1. Statistical Mechanics of Fluid Mixtures

2. Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid

3. THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method

4. Extension to the weighted histogram analysis method: combining umbrella sampling with free energy calculations

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