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Paulius Mikulskis
Paulius Mikulskis
Verified email at astrazeneca.com
Title
Cited by
Cited by
Year
The normal-mode entropy in the MM/GBSA method: effect of system truncation, buffer region, and dielectric constant
S Genheden, O Kuhn, P Mikulskis, D Hoffmann, U Ryde
Journal of chemical information and modeling 52 (8), 2079-2088, 2012
1932012
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies
P Mikulskis, D Cioloboc, M Andrejić, S Khare, J Brorsson, S Genheden, ...
Journal of computer-aided molecular design 28, 375-400, 2014
852014
A large-scale test of free-energy simulation estimates of protein–ligand binding affinities
P Mikulskis, S Genheden, U Ryde
Journal of chemical information and modeling 54 (10), 2794-2806, 2014
692014
Accurate predictions of nonpolar solvation free energies require explicit consideration of binding-site hydration
S Genheden, P Mikulskis, LH Hu, J Kongsted, P Söderhjelm, U Ryde
Journal of the American Chemical Society 133 (33), 13081-13092, 2011
652011
Binding affinities in the SAMPL3 trypsin and host–guest blind tests estimated with the MM/PBSA and LIE methods
P Mikulskis, S Genheden, P Rydberg, L Sandberg, L Olsen, U Ryde
Journal of computer-aided molecular design 26, 527-541, 2012
602012
Prediction of broad-spectrum pathogen attachment to coating materials for biomedical devices
P Mikulskis, A Hook, AA Dundas, D Irvine, O Sanni, D Anderson, ...
ACS applied materials & interfaces 10 (1), 139-149, 2018
572018
A semiempirical approach to ligand‐binding affinities: Dependence on the Hamiltonian and corrections
P Mikulskis, S Genheden, K Wichmann, U Ryde
Journal of Computational Chemistry 33 (12), 1179-1189, 2012
422012
Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach
P Mikulskis, S Genheden, U Ryde
Journal of molecular modeling 20, 1-11, 2014
392014
Can the protonation state of histidine residues be determined from molecular dynamics simulations?
J Uranga, P Mikulskis, S Genheden, U Ryde
Computational and Theoretical Chemistry 1000, 75-84, 2012
322012
Toward interpretable machine learning models for materials discovery
P Mikulskis, MR Alexander, DA Winkler
Advanced Intelligent Systems 1 (8), 1900045, 2019
312019
Discovery of synergistic material-topography combinations to achieve immunomodulatory osteoinductive biomaterials using a novel in vitro screening method: The ChemoTopoChip
L Burroughs, MH Amer, M Vassey, B Koch, GP Figueredo, ...
Biomaterials 271, 120740, 2021
282021
Retrospective analysis of the potential use of virtual control groups in preclinical toxicity assessment using the eTOX database
PSR Wright, GF Smith, KA Briggs, R Thomas, G Maglennon, P Mikulskis, ...
Regulatory Toxicology and Pharmacology 138, 105309, 2023
102023
Can MM/GBSA calculations be sped up by system truncation?
M Misini Ignjatović, P Mikulskis, P Söderhjelm, U Ryde
Journal of Computational Chemistry 39 (7), 361-372, 2018
72018
Statistical analysis of preclinical inter-species concordance of histopathological findings in the eTOX database
PSR Wright, KA Briggs, R Thomas, GF Smith, G Maglennon, P Mikulskis, ...
Regulatory Toxicology and Pharmacology 138, 105308, 2023
32023
Synergistic Material-Topography Combinations to Achieve Immunomodulatory Osteogenic Biomaterials
L Burroughs, MH Amer, M Vassey, B Koch, GP Figueredo, ...
BioRxiv, 2020.04. 29.067421, 2020
22020
The impact of pooling animal histopathology control data on the statistical detection of treatment-related findings
PSR Wright, KA Briggs, R Thomas, GF Smith, G Maglennon, P Mikulskis, ...
Toxicology Letters 350, S63, 2021
2021
Towards efficient and interpretable machine learning models for materials discovery
P Mikulskis, M Alexander, D Winkler
La Trobe, 2019
2019
Prediction of broad spectrum pathogen attachment to coating materials for biomedical devices data
M Alexander, P Mikulskis, D Winkler
The University of Nottingham, 2018
2018
Assessment of Computational Methods for Ligand Binding
P Mikulskis
Lund University, 2015
2015
Prediction of Broad-Spectrum Pathogen Attachment to Coating Materials for Biomedical Devices
AA Dundas, P Mikulskis, A Hook, A Dundas, D Irvine, O Sanni, ...
ACS Applied Materials and Interfaces 10 (1), 0
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Articles 1–20