Effect of the integration method on the accuracy and computational efficiency of free energy calculations using thermodynamic integration
Although calculations of free energy using molecular dynamics simulations have gained significant importance in the chemical and biochemical fields, they still remain quite computationally intensive. Furthermore, when using thermodynamic integration, numerical evaluation of the integral of the Hamil...
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| Other Authors: | , , , |
| Format: | article |
| Language: | eng |
| Published: |
2010
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| Subjects: | |
| Online Access: | https://repositorio-aberto.up.pt/handle/10216/96555 |
| Country: | Portugal |
| Oai: | oai:repositorio-aberto.up.pt:10216/96555 |