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- 2018
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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
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Mark
Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking
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- Contribution to journal › Article
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Mark
Prediction of binding poses to FXR using multi-targeted docking combined with molecular dynamics and enhanced sampling
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- Contribution to journal › Article
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Mark
Assessing the stability of free-energy perturbation calculations by performing variations in the method
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- Contribution to journal › Article
- 2017
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Mark
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
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- Contribution to journal › Article
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Mark
Resolving the problem of trapped water in binding cavities : prediction of host–guest binding free energies in the SAMPL5 challenge by funnel metadynamics
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- Contribution to journal › Article
- 2016
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Mark
Computational study of pH-dependent oligomerization and ligand binding in Alt a 1, a highly allergenic protein with a unique fold
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- Contribution to journal › Article
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Mark
Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
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- Contribution to journal › Article
- 1996
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Mark
The coordination of the catalytic zinc ion in alcohol dehydrogenase studied by combined quantum-chemical and molecular mechanics calculations
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- Contribution to journal › Article
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Mark
Structure of a cyclic peptide with a catalytic triad, determined by computer simulation and NMR spectroscopy
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- Contribution to journal › Article