Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria.

By W. L. Jorgensen, Laura L. Thomas. Journal of Chemical Theory and Computation, 2008

301 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Molecular Biology

View Paper: https://www.semanticscholar.org/paper/ca6d614281c098843f54d579eac3028d066e0e4e

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. David L. Mobley
2. John D. Chodera
3. Frank No'e
4. Justin A. Lemkul
5. Theofanis Karaletsos
6. Jason Tyler Rolfe

In Molecular Biology

1. David L. Mobley
2. John D. Chodera
3. Frank No'e
4. Anthony Nicholls
5. Hao Wu
6. Justin A. Lemkul
7. Jason Tyler Rolfe
8. Theofanis Karaletsos

Citations in the corpus

• Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [Article v0.2] (2021, background): “These λ parameters may be constant like in discrete thermodynamic integration[9–11] or free energy perturbation[131].”
• Best Practices for Constructing, Preparing, and Evaluating Protein-Ligand Binding Affinity Benchmarks [Article v1.0] (2021, background): “These λ parameters may be constant like in discrete thermodynamic integration[9–11] or free energy perturbation[131].”