Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods. - Paulius Mikulskis; Samuel Genheden; Patrik Rydberg; Lars Sandberg; Lars Olsen; Ulf Ryde (J. Comput. Aided Mol. Des., 2012)

A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections. - Paulius Mikulskis; Samuel Genheden; Karin Wichmann; Ulf Ryde (J. Comput. Chem., 2012)

The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant. - Samuel Genheden; Oliver Kuhn; Paulius Mikulskis; Daniel Hoffmann; Ulf Ryde (J. Chem. Inf. Model., 2012)

Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies. - Paulius Mikulskis; Daniela Cioloboc; Milica Andrejic; Sakshi Khare; Joakim Brorsson; Samuel Genheden; Ricardo A. Mata; Pär Söderhjelm; Ulf Ryde (J. Comput. Aided Mol. Des., 2014)

A Large-Scale Test of Free-Energy Simulation Estimates of Protein-Ligand Binding Affinities. - Paulius Mikulskis; Samuel Genheden; Ulf Ryde (J. Chem. Inf. Model., 2014)

Can MM/GBSA calculations be sped up by system truncation? - Majda Misini Ignjatovic; Paulius Mikulskis; Pär Söderhjelm; Ulf Ryde (J. Comput. Chem., 2018)

Toward Interpretable Machine Learning Models for Materials Discovery. - Paulius Mikulskis; Morgan R. Alexander; David A. Winkler (Adv. Intell. Syst., 2019)