The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant von Genheden, Samuel, Kuhn, Oliver, Mikulskis, Paulius, Hoffmann, Daniel, Ryde, Ulf

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Toward Interpretable Machine Learning Models for Materials Discovery von Mikulskis, Paulius, Alexander, Morgan R., Winkler, David Alan

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Retrospective analysis of the potential use of virtual control groups in preclinical toxicity assessment using the eTOX database von Wright, Peter S.R., Smith, Graham F., Briggs, Katharine A., Thomas, Robert, Maglennon, Gareth, Mikulskis, Paulius, Chapman, Melissa, Greene, Nigel, Phillips, Benjamin U., Bender, Andreas

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Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration von Genheden, Samuel, Mikulskis, Paulius, Hu, LiHong, Kongsted, Jacob, Söderhjelm, Pär, Ryde, Ulf

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A Large-Scale Test of Free-Energy Simulation Estimates of Protein–Ligand Binding Affinities von Mikulskis, Paulius, Genheden, Samuel, Ryde, Ulf

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Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach von Mikulskis, Paulius, Genheden, Samuel, Ryde, Ulf

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A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections von Mikulskis, Paulius, Genheden, Samuel, Wichmann, Karin, Ryde, Ulf

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Discovery of synergistic material-topography combinations to achieve immunomodulatory osteoinductive biomaterials using a novel in vitro screening method: The ChemoTopoChip von Burroughs, Laurence, Amer, Mahetab H., Vassey, Matthew, Koch, Britta, Figueredo, Grazziela P., Mukonoweshuro, Blessing, Mikulskis, Paulius, Vasilevich, Aliaksei, Vermeulen, Steven, Dryden, Ian L., Winkler, David A., Ghaemmaghami, Amir M., Rose, Felicity R.A.J., de Boer, Jan, Alexander, Morgan R.

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Prediction of Broad-Spectrum Pathogen Attachment to Coating Materials for Biomedical Devices von Mikulskis, Paulius, Hook, Andrew, Dundas, Adam A, Irvine, Derek, Sanni, Olutoba, Anderson, Daniel, Langer, Robert, Alexander, Morgan R, Williams, Paul, Winkler, David A

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Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies von Mikulskis, Paulius, Cioloboc, Daniela, Andrejić, Milica, Khare, Sakshi, Brorsson, Joakim, Genheden, Samuel, Mata, Ricardo A., Söderhjelm, Pär, Ryde, Ulf

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Statistical analysis of preclinical inter-species concordance of histopathological findings in the eTOX database von Wright, Peter S.R., Briggs, Katharine A., Thomas, Robert, Smith, Graham F., Maglennon, Gareth, Mikulskis, Paulius, Chapman, Melissa, Greene, Nigel, Phillips, Benjamin U., Bender, Andreas

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Can MM/GBSA calculations be sped up by system truncation? von Misini Ignjatović, Majda, Mikulskis, Paulius, Söderhjelm, Pär, Ryde, Ulf

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Can the protonation state of histidine residues be determined from molecular dynamics simulations? von Uranga, Jon, Mikulskis, Paulius, Genheden, Samuel, Ryde, Ulf

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Binding affinities in the SAMPL3 trypsin and host–guest blind tests estimated with the MM/PBSA and LIE methods von Mikulskis, Paulius, Genheden, Samuel, Rydberg, Patrik, Sandberg, Lars, Olsen, Lars, Ryde, Ulf

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Data for Discovery of synergistic material-topography combinations to achieve immunomodulatory osteoinductive biomaterials using a novel in vitro screening method: The ChemoTopoChi... von Alexander, Morgan R.

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