Computational Chemistry

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2026
Mark The borderlands of foldability : lessons from simplified proteins
Seya, Koh ; Brownless, Alfie Louise R. ; Kamerlin, Shina C.L. ^LU and Longo, Liam M. (2026) In Trends in Chemistry 8(5). p.362-376
- Contribution to journal › Scientific review
Mark Structural basis for uracil removal from DNA by human SMUG1
Ludäscher, Julian M. ; Scaletti Hutchinson, Emma ; Vila-Julià, Guillem ; Jemth, Ann Sofie ; Shahid, Saher ; Wiita, Elisee ; Cabeza de Vaca, Israel ; Pach, Szymon ; Gajdos, Lukas and Aggarwal, Swati ^LU , et al. (2026) In Nature Communications 17(1).
- Contribution to journal › Article
Mark Structural insights into urocanate reductase using room-temperature X-ray crystallography
Aggarwal, Swati ^LU ; Gurav, Nitisha ^LU ; Oksanen, Esko ^LU ; Lindkvist-Petersson, Karin ^LU and Venskutonytė, Raminta ^LU (2026) In Acta Crystallographica Section D: Structural Biology 82. p.603-614
- Contribution to journal › Article
Mark In Silico Discovery of ABZI Nitrogen Heterocycle STING Agonists via 3D-QSAR, Molecular Dynamics, and AI-Based Synthesis Prediction
Ren, Houcheng ; Jin, Yuhong ; Zhao, Baipu ; Peng, Xiangbing ; Zhao, Shan and Wang, Meiting ^LU (2026) In Pharmaceuticals 19(3).
- Contribution to journal › Article
Mark Myosin Post-Translational Modifications Associated With Critical Illness Myopathy
Ribeiro, Fernando ; Di Geronimo, Bruno ; Cacciani, Nicola ; Widgren, Anna ; Hedström, Yvette ; Moriscot, Anselmo S. ; Kasson, Peter M. ; Kamerlin, Shina C.L. ^LU ; Bergquist, Jonas and Larsson, Lars (2026) In Acta Physiologica 242(7).
- Contribution to journal › Article
Mark Fractal Quantum Nambu Mechanics
Khalili Golmankhaneh, Alireza ; Pasechnik, Roman ^LU ; Jørgensen, Palle E.T. and Li, Shuming (2026) In Foundations of Physics 56(1).
- Contribution to journal › Article
Mark Conformational Dynamics and Catalytic Backups in a Hyper-thermostable Engineered Archaeal Protein Tyrosine Phosphatase
Yehorova, Dariia ; Alansson, Nikolas ; Shen, Ruidan ; Denson, Joshua M. ; Robinson, Michael ; Risso, Valeria A. ; Ramirez Molina, Nuria ; Loria, J. Patrick ; Gaucher, Eric A. and Sanchez-Ruiz, Jose M. , et al. (2026) In JACS Au 6(1). p.59-81
- Contribution to journal › Article
Mark Loop dynamics, allostery, and function in protein tyrosine phosphatases : insights from molecular simulations
Welsh, Colin L. and Kamerlin, Shina Caroline Lynn ^LU (2026) In Biochemical Society Transactions 54(1). p.1-12
- Contribution to journal › Scientific review
Mark Numerical studies of strong protein interactions
Vinterbladh, Isabel ^LU (2026)
- Thesis › Licentiate thesis
Mark Classical Density Functional Treatment of Polydisperse Polarizable Clusters
Woodward, Clifford E. ; Ribar, David ^LU and Forsman, Jan ^LU (2026) In The journal of physical chemistry. B 130(15). p.4196-4206
- Contribution to journal › Article

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