Paulius Mikulskis (Former)
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- 2018
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Mark
Can MM/GBSA calculations be sped up by system truncation?
(
- Contribution to journal › Article
- 2015
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Mark
Assessment of Computational Methods for Ligand Binding
2015)(
- Thesis › Doctoral thesis (compilation)
- 2014
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Mark
Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.
(
- Contribution to journal › Article
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Mark
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
(
- Contribution to journal › Article
-
Mark
A Large-Scale Test of Free-Energy Simulation Estimates of Protein-Ligand Binding Affinities.
(
- Contribution to journal › Article
- 2012
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Mark
A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections.
(
- 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
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Mark
Can the protonation state of histidine residues be determined from molecular dynamics simulations?
(
- Contribution to journal › Article
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Mark
The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant
(
- Contribution to journal › Article
- 2011
-
Mark
Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration
(
- Contribution to journal › Article