BiophysicsbioRxivPreprint
Capturing non-local through-bond effects in molecular mechanics force fields: II. Using fractional bond orders to fit torsion parameters
DOI 10.1101/2022.01.17.476653
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Listed by name: these papers carry no ORCID for this author, so different people with the same name may be mixed together.
3 papers
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The paper introduces a method to assess and improve fragmentation schemes for quantum chemical torsion scans by using fractional Wiberg bond orders to preserve chemical environment accuracy.