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An ab initio molecular dynamics method for cocrystal prediction: validation of the approach

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Cocrystal formation prediction by ab initio molecular dynamics and validation based on the experimental results of 145 coformers for six drugs. Click to show full abstract

Cocrystal formation prediction by ab initio molecular dynamics and validation based on the experimental results of 145 coformers for six drugs.

Keywords: validation; molecular dynamics; dynamics method; initio molecular; prediction

Journal Title: CrystEngComm
Year Published: 2019

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