On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method
A method to compute solubilities for molecular systems using atomistic simulations, based on an extension of the Einstein crystal method, has recently been presented [Li et al., J. Chem. Phys. 146, 214110 (2017)]. This methodology is particularly appealing to compute solubilities in cases of practic...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
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AIP Publishing
2020
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| Online Access: | https://hdl.handle.net/1721.1/125004 |
| _version_ | 1826200204063277056 |
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| author | Gobbo, Gianpaolo Ciccotti, Giovanni Trout, Bernhardt L. |
| author2 | Massachusetts Institute of Technology. Department of Chemical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Chemical Engineering Gobbo, Gianpaolo Ciccotti, Giovanni Trout, Bernhardt L. |
| author_sort | Gobbo, Gianpaolo |
| collection | MIT |
| description | A method to compute solubilities for molecular systems using atomistic simulations, based on an extension of the Einstein crystal method, has recently been presented [Li et al., J. Chem. Phys. 146, 214110 (2017)]. This methodology is particularly appealing to compute solubilities in cases of practical importance including, but not limited to, solutions where the solute is sparingly soluble and molecules of importance for the pharmaceutical industry, which are often characterized by strong polar interactions and slow relaxation time scales. The mathematical derivation of this methodology hinges on a factorization of the partition function which is not necessarily applicable in the case of a system subject to holonomic molecular constraints. We show here that, although the mathematical procedure to derive it is slightly different, essentially the same mathematical relation for calculating the solubility can be safely applied for computing the solubility of systems subject to constraints, which are the majority of the systems used for practical molecular simulations. |
| first_indexed | 2024-09-23T11:33:07Z |
| format | Article |
| id | mit-1721.1/125004 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T11:33:07Z |
| publishDate | 2020 |
| publisher | AIP Publishing |
| record_format | dspace |
| spelling | mit-1721.1/1250042022-10-01T04:23:21Z On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method Gobbo, Gianpaolo Ciccotti, Giovanni Trout, Bernhardt L. Massachusetts Institute of Technology. Department of Chemical Engineering A method to compute solubilities for molecular systems using atomistic simulations, based on an extension of the Einstein crystal method, has recently been presented [Li et al., J. Chem. Phys. 146, 214110 (2017)]. This methodology is particularly appealing to compute solubilities in cases of practical importance including, but not limited to, solutions where the solute is sparingly soluble and molecules of importance for the pharmaceutical industry, which are often characterized by strong polar interactions and slow relaxation time scales. The mathematical derivation of this methodology hinges on a factorization of the partition function which is not necessarily applicable in the case of a system subject to holonomic molecular constraints. We show here that, although the mathematical procedure to derive it is slightly different, essentially the same mathematical relation for calculating the solubility can be safely applied for computing the solubility of systems subject to constraints, which are the majority of the systems used for practical molecular simulations. 2020-05-05T14:33:56Z 2020-05-05T14:33:56Z 2019-05 2019-04 2019-09-13T17:12:04Z Article http://purl.org/eprint/type/JournalArticle 1089-7690 0021-9606 https://hdl.handle.net/1721.1/125004 Gobbo, Gianpaolo, et al. “On Computing the Solubility of Molecular Systems Subject to Constraints Using the Extended Einstein Crystal Method.” The Journal of Chemical Physics 150, 20 (May 2019): 201104. © 2019 the Authors en http://dx.doi.org/10.1063/1.5099378 Journal of Chemical Physics Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf AIP Publishing Other repository |
| spellingShingle | Gobbo, Gianpaolo Ciccotti, Giovanni Trout, Bernhardt L. On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method |
| title | On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method |
| title_full | On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method |
| title_fullStr | On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method |
| title_full_unstemmed | On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method |
| title_short | On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method |
| title_sort | on computing the solubility of molecular systems subject to constraints using the extended einstein crystal method |
| url | https://hdl.handle.net/1721.1/125004 |
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