Implementation of adaptive integration method for free energy calculations in molecular systems.
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ABSTRACT:
SUBMITTER: Mirabzadeh CA
PROVIDER: S-EPMC7808261 | biostudies-literature | 2020
REPOSITORIES: biostudies-literature
Publications
Implementation of adaptive integration method for free energy calculations in molecular systems.
Mirabzadeh Christopher A CA Ytreberg F Marty FM
PeerJ. Computer science 20200316
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 requires extensive trial and error and very long simulation times in order to achieve converged results. Here, we present an implementation of the adaptive integration method (AIM). We tested our implemen ...[more]
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