Does Hamiltonian Replica Exchange via Lambda-Hopping Enhance the Sampling in Alchemical Free Energy Calculations?
In the context of computational drug design, we examine the effectiveness of the enhanced sampling techniques in state-of-the-art free energy calculations based on alchemical molecular dynamics simulations. In a paradigmatic molecule with competition between conformationally restrained E and Z isome...
محفوظ في:
| المؤلف الرئيسي: | |
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| التنسيق: | Artigo |
| اللغة: | Inglês |
| منشور في: |
MDPI AG
2022-07-01
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| سلاسل: | Molecules |
| الموضوعات: | |
| الوصول للمادة أونلاين: | https://www.mdpi.com/1420-3049/27/14/4426 |
| الوسوم: |
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