A carregar...
Soft-Core Potentials in Thermodynamic Integration. Comparing One- and Two-Step Transformations
Molecular dynamics based free energy calculations allow the determination of a variety of thermodynamic quantities from computer simulations of small molecules. Thermodynamic integration (TI) calculations can suffer from instabilities during the creation or annihilation of particles. This ‘singulari...
Na minha lista:
| Main Authors: | , , |
|---|---|
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2011
|
| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3187911/ https://ncbi.nlm.nih.gov/pubmed/21953558 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21909 |
| Tags: |
Adicionar Tag
Sem tags, seja o primeiro a adicionar uma tag!
|