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- 2012
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Mark
On the estimation of ligand binding affinities
2012)(
- Thesis › Doctoral thesis (compilation)
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Mark
Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies.
(
- Contribution to journal › Article
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Mark
Will molecular dynamics simulations of proteins ever reach equilibrium?
(
- Contribution to journal › Article
-
Mark
Improving the Efficiency of Protein-Ligand Binding Free-Energy Calculations by System Truncation
(
- Contribution to journal › Article
-
Mark
Transferability of conformational dependent charges from protein simulations
(
- Contribution to journal › Article
-
Mark
Quantum mechanics in structure-based ligand design
(
- Chapter in Book/Report/Conference proceeding › Book chapter
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Mark
A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections.
(
- Contribution to journal › Article
-
Mark
Can the protonation state of histidine residues be determined from molecular dynamics simulations?
(
- Contribution to journal › Article
-
Mark
The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant
(
- 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