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Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures
RSC advances, 2020-02, Vol.1 (14), p.8435-8443
2020
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Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
Journal of computer-aided molecular design, 2016-09, Vol.30 (9), p.707-730
2016
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Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies
Chemphyschem, 2016-07, Vol.17 (13), p.2035-2042
2016
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Can MM/GBSA calculations be sped up by system truncation?
Journal of computational chemistry, 2018-03, Vol.39 (7), p.361-372
2018
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Structure and Energetics of Ligand–Fluorine Interactions with Galectin‐3 Backbone and Side‐Chain Amides: Insight into Solvation Effects and Multipolar Interactions
ChemMedChem, 2019-08, Vol.14 (16), p.1528-1536
2019
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Interplay between Conformational Entropy and Solvation Entropy in Protein–Ligand Binding
Journal of the American Chemical Society, 2019-02, Vol.141 (5), p.2012-2026
2019
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Digitally Delivered Exercise and Education Treatment Program for Low Back Pain: Longitudinal Observational Cohort Study
JMIR rehabilitation and assistive technologies, 2022-06, Vol.9 (2), p.e38084-e38084
2022
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Entropy–Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C
JACS Au, 2021-04, Vol.1 (4), p.484-500
2021
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Digital self-management of hip and knee osteoarthritis and trajectories of work and activity impairments
BMC musculoskeletal disorders, 2023-03, Vol.24 (1), p.207-207, Article 207
2023
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Changes in pain and disability in patients with shoulder pain after three months of digitally delivered exercise and patient education
Journal of rehabilitation medicine, 2023-11, Vol.55, p.jrm9415-jrm9415
2023
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Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
Journal of computer-aided molecular design, 2018-10, Vol.32 (10), p.1027-1046
2018
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Interpretation threshold values for patient-reported outcomes in patients participating in a digitally delivered first-line treatment program for hip or knee osteoarthritis
Osteoarthritis and cartilage open, 2023-09, Vol.5 (3), p.100375-100375, Article 100375
2023
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Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
ACS Physical Chemistry Au, 2022-05, Vol.2 (3), p.247-259
2022
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Interplay of halogen bonding and solvation in protein–ligand binding
iScience, 2024-04, Vol.27 (4), p.109636-109636, Article 109636
2024
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Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects
Organic & biomolecular chemistry, 2019-01, Vol.17 (5), p.1081-1089
2019
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Improving identification and validation of water molecules in protein crystal structures with molecular dynamics simulations
Acta crystallographica. Section A, Foundations and advances, 2019-08, Vol.75 (a2), p.e167-e167
2019
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Within-person change in patient-reported outcomes and their association with the wish to undergo joint surgery during a digital first-line intervention for osteoarthritis
Osteoarthritis and cartilage, 2023-09, Vol.31 (9), p.1257-1264
2023
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Digitally Delivered Exercise and Education Treatment Program for Low Back Pain: Longitudinal Observational Cohort Study
JMIR rehabilitation and assistive technologies, 2022-06, Vol.9 (2)
2022
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