Thermodynamic Cycle without Turning Off Self-Interactions: Formal Discussion and a Numerical Example-Reference-Cited by-同舟云学术

Thermodynamic Cycle without Turning Off Self-Interactions: Formal Discussion and a Numerical Example

Published:2012-08-09 Issue:9 Volume:8 Page:3022-3033
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Mugnai Mauro L.¹,Elber Ron¹

Affiliation:

1. Department of Chemistry and Biochemistry, Institute for Computational Engineering and Sciences, University of Texas at Austin, 201 East 24th St. STOP C0200, Austin, Texas 78712-1229, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct3003817

Reference38 articles.

1. The Many Roles of Computation in Drug Discovery

2. Extending molecular dynamics time scales with milestoning: Example of complex kinetics in a solvated peptide

3. Revisiting and Computing Reaction Coordinates with Directional Milestoning

4. Computational Alchemy

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