| Autor: |
Joshua, Zuchniarz, Yu, Liu, Chenghan, Li, Gregory A, Voth |
| Rok vydání: |
2023 |
| Předmět: |
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| Zdroj: |
The journal of physical chemistry. B. 126(38) |
| ISSN: |
1520-5207 |
| Popis: |
Classical molecular dynamics simulations are a versatile tool in the study of biomolecular systems, but they usually rely on a fixed bonding topology, precluding the explicit simulation of chemical reactivity. Certain modifications can permit the modeling of reactions. One such method, multiscale reactive molecular dynamics, makes use of a linear combination approach to describe condensed-phase free energy surfaces of reactive processes of biological interest. Before these simulations can be performed, models of the reactive moieties must first be parametrized using electronic structure data. A recent study demonstrated that gas-phase electronic structure data can be used to derive parameters for glutamate and lysine which reproduce experimental p |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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