Practical Aspects of Free-Energy Calculations: A Review.

By Niels Hansen, W. V. van Gunsteren. 2014

364 citations recorded by the source corpus.

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

How researchers see this paper

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

In Molecular Biology

1. Robert Abel
2. Peng Sang
3. Xing Du
4. Jing Liang
5. Yi Li
6. Richard A. Friesner
7. Xing-lai Ji
8. Alpha Albert Lee

Citations in the corpus

• Ligand biological activity predicted by cleaning positive and negative chemical correlations (2019, background): “However, determining the receptor structure and parameterizing protein–ligand interactions are often challenging, and notwithstanding those challenges, it is still computationally intensive to compute the protein–ligand binding free energy (9, 10).”
• OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules. (2019, background): “…assessing the accuracy relative to QM for the other molecules; 4. identify the distinguishing chemical features that lead to a significant loss in accuracy; 5. revise the torsion type definitions to encapsulate the new chemical features; and 6. refit the model with the new basis of torsion types.”
• Insights into Protein–Ligand Interactions: Mechanisms, Models, and Methods (2016, background): “When the system is treated in terms of the classic approximation of statistical thermodynamics, the partition function can be expressed as configurational integral [188]:”