Communication: Regularizing binding energy distributions and thermodynamics of hydration: Theory and application to water modeled with classical and ab initio simulations-Reference-Cited by-同舟云学术

Communication: Regularizing binding energy distributions and thermodynamics of hydration: Theory and application to water modeled with classical and ab initio simulations

Published:2011-11-08 Issue:18 Volume:135 Page:181101
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Weber Valéry¹,Merchant Safir²,Asthagiri D.²

Affiliation:

1. IBM Research Division, Zurich Research Laboratory, 8803 Ruschlikon, Switzerland

2. Department of Chemical and Biomolecular Engineering, Johns Hopkins University, Baltimore, Maryland 21218, USA

Funder

U.S. Department of Energy

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference21 articles.

1. Hydration theory for molecular biophysics

2. T. L. Beck, M. E. Paulaitis, and L. R. Pratt, The Potential Distribution Theorem and Models of Molecular Solutions (Cambridge University Press, Cambridge, England, 2006);

3. L. R. Pratt and D. Asthagiri, Free Energy Calculations: Theory and Applications in Chemistry and Biology, Springer Series in Chemical Physics Vol. 86, edited by C. Chipot and A. Pohorille (Springer, New York, 2007), Chap. 9, pp. 323–351.

4. Potential-distribution theory and the statistical mechanics of fluids

5. Ab initio molecular dynamics calculations of ion hydration free energies

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