Paulius Mikulskis (Former)

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2018
Mark Can MM/GBSA calculations be sped up by system truncation?
Misini Ignjatović, Majda ^LU ; Mikulskis, Paulius ^LU ; Söderhjelm, Pär ^LU and Ryde, Ulf ^LU (2018) In Journal of Computational Chemistry 39(7). p.361-372
- Contribution to journal › Article
2015
Mark Assessment of Computational Methods for Ligand Binding
Mikulskis, Paulius ^LU (2015)
- Thesis › Doctoral thesis (compilation)
2014
Mark Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.
Mikulskis, Paulius ^LU ; Genheden, Samuel ^LU and Ryde, Ulf ^LU (2014) In Journal of Molecular Modeling 20(6). p.2273-2273
- Contribution to journal › Article
Mark Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
Mikulskis, Paulius ^LU ; Cioloboc, Daniela ; Andrejić, Milica ; Khare, Sakshi ; Brorsson, Joakim ^LU ; Genheden, Samuel ^LU ; Mata, Ricardo A ; Söderhjelm, Pär ^LU and Ryde, Ulf ^LU (2014) In Journal of Computer-Aided Molecular Design 28(4). p.375-400
- Contribution to journal › Article
Mark A Large-Scale Test of Free-Energy Simulation Estimates of Protein-Ligand Binding Affinities.
Mikulskis, Paulius ^LU ; Genheden, Samuel ^LU and Ryde, Ulf ^LU (2014) In Journal of Chemical Information and Modeling 54(10). p.2794-2806
- Contribution to journal › Article
2012
Mark A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections.
Mikulskis, Paulius ^LU ; Genheden, Samuel ^LU ; Wichmann, Karin and Ryde, Ulf ^LU (2012) In Journal of Computational Chemistry 33(12). p.1179-1189
- Contribution to journal › Article
Mark Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods.
Mikulskis, Paulius ^LU ; Genheden, Samuel ^LU ; Rydberg, Patrik ^LU ; Sandberg, Lars ; Olsen, Lars and Ryde, Ulf ^LU (2012) In Journal of Computer-Aided Molecular Design 26(5). p.527-541
- Contribution to journal › Article
Mark Can the protonation state of histidine residues be determined from molecular dynamics simulations?
Uranga, Jon ; Mikulskis, Paulius ^LU ; Genheden, Samuel ^LU and Ryde, Ulf ^LU (2012) In Computational and Theoretical Chemistry 1000. p.75-84
- Contribution to journal › Article
Mark The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant
Genheden, Samuel ^LU ; Kuhn, Oliver ; Mikulskis, Paulius ^LU ; Hoffmann, Daniel and Ryde, Ulf ^LU (2012) In Journal of Chemical Information and Modeling 52(8). p.2079-2088
- Contribution to journal › Article
2011
Mark Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration
Genheden, Samuel ^LU ; Mikulskis, Paulius ^LU ; Hu, LiHong ^LU ; Kongsted, Jacob ; Söderhjelm, Pär and Ryde, Ulf ^LU (2011) In Journal of the American Chemical Society 133(33). p.13081-13092
- Contribution to journal › Article