Estimating the Relative Free Energy of Different Molecular States with Respect to a Single Reference State-Reference-Cited by-同舟云学术

Estimating the Relative Free Energy of Different Molecular States with Respect to a Single Reference State

Published:1996-01-01 Issue:22 Volume:100 Page:9485-9494
ISSN:0022-3654
Container-title:The Journal of Physical Chemistry
language:en
Short-container-title:J. Phys. Chem.

Author:

Liu Haiyan¹,Mark Alan E.¹,van Gunsteren Wilfred F.¹

Affiliation:

1. Laboratorium für Physikalische Chemie, Eidgenössische Technische Hochschule, ETH-Zentrum, CH 8092 Switzerland

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,General Engineering

Link

https://pubs.acs.org/doi/pdf/10.1021/jp9605212

Reference19 articles.

1. Free Energy Via Molecular Simulation: Applications to Chemical and Biomolecular Systems

2. Jorgensen, W. L.Chemtracts: Org. Chem.1991,4, 91

3. van Gunsteren, W. F.; Beutler, T. C.; Fraternali, F.; King, P. M.; Mark, A. E. InComputersimulation of biomolecular systems, theoretical and experimental applications; van Gunsteren, W. F., Weiner, P. K., Wilkinson, A. J., Eds.; ESCOM Science Publishers; Leiden, The Netherlands, 1993, Vol. 2, pp 315−348.

4. Free energy difference calculations by thermodynamic integration: Difficulties in obtaining a precise value

5. Free Energy Calculations in Molecular Design: Predictions by Theory and Reality by Experiment with Enantioselective Podand Ionophores

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