Extending fragment-based free energy calculations with library Monte Carlo simulation: Annealing in...
Extending fragment-based free energy calculations with library Monte Carlo simulation: Annealing in interaction space
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Ithaca: Cornell University Library, arXiv.org
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English
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Ithaca: Cornell University Library, arXiv.org
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Pre-calculated libraries of molecular fragment configurations have previously been used as a basis for both equilibrium sampling (via "library-based Monte Carlo") and for obtaining absolute free energies using a polymer-growth formalism. Here, we combine the two approaches to extend the size of systems for which free energies can be calculated. We...
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Extending fragment-based free energy calculations with library Monte Carlo simulation: Annealing in interaction space
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TN_cdi_proquest_journals_2087556953
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_proquest_journals_2087556953
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2331-8422
