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- W2896970029 endingPage "6335" @default.
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- W2896970029 abstract "The calculation of free energy differences between levels of theory has numerous potential pitfalls. Chief among them is the lack of overlap, i.e., ensembles generated at one level of theory (e.g., low) not being good approximations of ensembles at the other (e.g., high). Numerous strategies have been devised to mitigate this issue. However, the most straightforward approach is to ensure that the low level ensemble more closely resembles that of the high. Ideally, this is done without increasing computational cost. Herein, we demonstrate that by reparametrizing classical intramolecular potentials to reproduce high level forces (i.e., force matching) configurational overlap between a low (i.e., classical) and high (i.e., quantum) level can be significantly improved. This procedure is validated on two test cases and results in vastly improved convergence of free energy simulations." @default.
- W2896970029 created "2018-10-26" @default.
- W2896970029 creator A5027147730 @default.
- W2896970029 creator A5037901921 @default.
- W2896970029 creator A5042360417 @default.
- W2896970029 creator A5077242439 @default.
- W2896970029 date "2018-10-09" @default.
- W2896970029 modified "2023-09-25" @default.
- W2896970029 title "Accelerating QM/MM Free Energy Computations via Intramolecular Force Matching" @default.
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- W2896970029 doi "https://doi.org/10.1021/acs.jctc.8b00517" @default.
- W2896970029 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6314469" @default.
- W2896970029 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30300543" @default.
- W2896970029 hasPublicationYear "2018" @default.
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