Implementation of adaptive integration method for free energy calculations in molecular systems
Estimating free energy differences by computer simulation is useful for a wide variety of applications such as virtual screening for drug design and for understanding how amino acid mutations modify protein interactions. However, calculating free energy differences remains challenging and often requ...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
PeerJ Inc.
2020-03-01
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| Series: | PeerJ Computer Science |
| Subjects: | |
| Online Access: | https://peerj.com/articles/cs-264.pdf |