Pär Söderhjelm

Biophysical Chemistry

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2024
Mark AlphaFold-SFA : Accelerated sampling of cryptic pocket opening, protein-ligand binding and allostery by AlphaFold, slow feature analysis and metadynamics
Vats, Shray ; Bobrovs, Raitis ; Söderhjelm, Pär ^LU and Bhakat, Soumendranath ^LU (2024) In PLoS ONE 19(8).
- Contribution to journal › Article
2023
Mark Free-Energy Landscape and Rate Estimation of the Aromatic Ring Flips in Basic Pancreatic Trypsin Inhibitors Using Metadynamics
Kulkarni, Mandar ^LU and Söderhjelm, Pär ^LU (2023) In Journal of Chemical Theory and Computation 19(19). p.6605-6618
- Contribution to journal › Article
Mark Flexibility and Function of Distal Substrate-Binding Tryptophans in the Blue Mussel β-Mannanase MeMan5A and Their Role in Hydrolysis and Transglycosylation
Birgersson, Simon ^LU ; Morrill, Johan ^LU ; Stenström, Olof ^LU ; Wiemann, Mathias ^LU ; Weininger, Ulrich ^LU ; Söderhjelm, Pär ^LU ; Akke, Mikael ^LU and Stålbrand, Henrik ^LU (2023) In Catalysts 13(9).
- Contribution to journal › Article
2022
Mark Flap Dynamics in Pepsin-Like Aspartic Proteases : A Computational Perspective Using Plasmepsin-II and BACE-1 as Model Systems
Bhakat, Soumendranath ^LU and Söderhjelm, Pär ^LU (2022) In Journal of Chemical Information and Modeling 62(4). p.914-926
- Contribution to journal › Article
2018
Mark How proteins modify water dynamics
Persson, Filip ^LU ; Söderhjelm, Pär ^LU and Halle, Bertil ^LU (2018) In Journal of Chemical Physics 148(21).
- Contribution to journal › Article
Mark The geometry of protein hydration
Persson, Filip ^LU ; Söderhjelm, Pär ^LU and Halle, Bertil ^LU (2018) In Journal of Chemical Physics 148(21).
- Contribution to journal › Article
Mark The spatial range of protein hydration
Persson, Filip ^LU ; Söderhjelm, Pär ^LU and Halle, Bertil ^LU (2018) In Journal of Chemical Physics 148(21).
- Contribution to journal › Article
Mark Prediction of binding poses to FXR using multi-targeted docking combined with molecular dynamics and enhanced sampling
Bhakat, Soumendranath ^LU ; Åberg, Emil and Söderhjelm, Pär ^LU (2018) In Journal of Computer-Aided Molecular Design 32(1). p.59-73
- Contribution to journal › Article
Mark Can MM/GBSA calculations be sped up by system truncation?
Misini Ignjatović, Majda ^LU ; Mikulskis, Paulius ^LU ; Söderhjelm, Pär ^LU and Ryde, Ulf ^LU (2018) In Journal of Computational Chemistry 39(7). p.361-372
- Contribution to journal › Article
2017
Mark Resolving the problem of trapped water in binding cavities : prediction of host–guest binding free energies in the SAMPL5 challenge by funnel metadynamics
Bhakat, Soumendranath ^LU and Söderhjelm, Pär ^LU (2017) In Journal of Computer-Aided Molecular Design p.119-132
- Contribution to journal › Article

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