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ORCIDPaulius Mikulskis
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2010 – 2019
- 2019
[j7]Paulius Mikulskis, Morgan R. Alexander, David A. Winkler
:
Toward Interpretable Machine Learning Models for Materials Discovery. Adv. Intell. Syst. 1(8): 1900045 (2019)- 2018
- [j6]Majda Misini Ignjatovic, Paulius Mikulskis, Pär Söderhjelm, Ulf Ryde:
Can MM/GBSA calculations be sped up by system truncation? J. Comput. Chem. 39(7): 361-372 (2018) - 2014
- [j5]Paulius Mikulskis, Daniela Cioloboc, Milica Andrejic, Sakshi Khare, Joakim Brorsson, Samuel Genheden, Ricardo A. Mata, Pär Söderhjelm, Ulf Ryde:
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies. J. Comput. Aided Mol. Des. 28(4): 375-400 (2014) - [j4]Paulius Mikulskis, Samuel Genheden, Ulf Ryde:
A Large-Scale Test of Free-Energy Simulation Estimates of Protein-Ligand Binding Affinities. J. Chem. Inf. Model. 54(10): 2794-2806 (2014) - 2012
- [j3]Paulius Mikulskis, Samuel Genheden, Patrik Rydberg, Lars Sandberg, Lars Olsen, Ulf Ryde:
Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods. J. Comput. Aided Mol. Des. 26(5): 527-541 (2012) - [j2]Paulius Mikulskis, Samuel Genheden, Karin Wichmann, Ulf Ryde:
A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections. J. Comput. Chem. 33(12): 1179-1189 (2012) - [j1]Samuel Genheden, Oliver Kuhn, Paulius Mikulskis, Daniel Hoffmann, Ulf Ryde:
The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant. J. Chem. Inf. Model. 52(8): 2079-2088 (2012)
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