Journal of Chemical Theory and Computation· 2021Q1
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
- 1,940citations
- Q1SCImago
- 2021year
Short summary
The new OPLS4 force field significantly improves accuracy for drug-like chemical space, particularly for molecular ions and sulfur-containing compounds.
AI-generated from the title and abstract; the full text is not read.
Key points
- OPLS4 force field developed to improve accuracy in drug-like chemical space.
- Addresses challenges with molecular ions and sulfur-containing compounds.
- Introduces a novel parametrization strategy for charged species.
- Shows improved accuracy in small-molecule solvation and protein-ligand binding benchmarks.
AI-generated from the title and abstract; the full text is not read.
Abstract
We report on the development and validation of the OPLS4 force field. OPLS4 builds upon our previous work with OPLS3e to improve model accuracy on challenging regimes of drug-like chemical space that includes molecular ions and sulfur-containing moieties. A novel parametrization strategy for charged species, which can be extended to other systems, is introduced. OPLS4 leads to improved accuracy on benchmarks that assess small-molecule solvation and protein-ligand binding.
The authors' abstract, as published at the source. Journal of Chemical Theory and Computation, 2021 · DOI ↗
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Field: Spectroscopy
SpectroscopyChemistry