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2018
Mark Conformational Entropy of FK506 Binding to FKBP12 Determined by Nuclear Magnetic Resonance Relaxation and Molecular Dynamics Simulations
Solomentsev, Gleb ^LU ; Diehl, Carl ^LU and Akke, Mikael ^LU (2018) In Biochemistry 57(9). p.1451-1461
- 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
Mark Protein-water interactions studied by molecular dynamics simulations
Persson, Filip ^LU (2018)
- Thesis › Doctoral thesis (compilation)
Mark Designing interactions by control of protein-ligand complex conformation : Tuning arginine-arene interaction geometry for enhanced electrostatic protein-ligand interactions
Noresson, A. L. ^LU ; Aurelius, O. ^LU ; Öberg, C. T. ^LU ; Engström, O. ; Sundin, A. P. ^LU ; Håkansson, M. ; Stenström, O. ^LU ; Akke, M. ^LU ; Logan, D. T. ^LU and Leffler, H. ^LU , et al. (2018) In Chemical Science 9(4). p.1014-1021
- 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
Mark Site-selective ¹³C labeling of proteins using erythrose
Weininger, Ulrich ^LU (2017) In Journal of Biomolecular NMR 67(3). p.191-200
- Contribution to journal › Article
Mark Site-selective ¹³C labeling of histidine and tryptophan using ribose
Weininger, Ulrich ^LU (2017) In Journal of Biomolecular NMR 69(1). p.23-30
- Contribution to journal › Article
Mark Nuclear magnetic relaxation by the dipolar EMOR mechanism : Multi-spin systems
Chang, Zhiwei ^LU and Halle, Bertil ^LU (2017) In Journal of Chemical Physics 147(8).
- Contribution to journal › Article
Mark Cu/Zn Superoxide Dismutase Forms Amyloid Fibrils under Near-Physiological Quiescent Conditions : The Roles of Disulfide Bonds and Effects of Denaturant
Khan, Ashhar ^LU ; Respondek, Michal ^LU ; Kjellström, Sven ^LU ; Deep, Shashank ; Linse, Sara ^LU and Akke, Mikael ^LU (2017) In ACS Chemical Neuroscience 8(9). p.2019-2026
- Contribution to journal › Article

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