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- 2022
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Mark
Design Two Novel Tetrahydroquinoline Derivatives against Anticancer Target LSD1 with 3D-QSAR Model and Molecular Simulation
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- Contribution to journal › Article
- 2019
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Mark
Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations
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- Contribution to journal › Article
- 2018
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Mark
Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations
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- Contribution to journal › Article
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Mark
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
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- Contribution to journal › Article