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- 2013
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Mark
Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations.
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- Contribution to journal › Article
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Mark
Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction
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- Contribution to journal › Article
- 2012
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Mark
Quantum-mechanical studies of reactions performed by cytochrome P450 enzymes
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- Contribution to journal › Scientific review
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Mark
Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations.
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- Contribution to journal › Article
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Mark
Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies.
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- Contribution to journal › Article
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Mark
A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections.
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- Contribution to journal › Article
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Mark
Can the protonation state of histidine residues be determined from molecular dynamics simulations?
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- Contribution to journal › Article
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Mark
Will molecular dynamics simulations of proteins ever reach equilibrium?
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- Contribution to journal › Article
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Mark
On the Possibility of Uphill Intramolecular Electron Transfer in Multicopper Oxidases: Electrochemical and Quantum Chemical Study of Bilirubin Oxidase
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- Contribution to journal › Article
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Mark
Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods.
(
- Contribution to journal › Article