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2019
Mark Thermo-Viscoplasticity for Case Hardening Steels at Finite Deformations and Wide Temperature Ranges
Oppermann, Philip ^LU ; Denzer, Ralf ^LU and Menzel, Andreas ^LU (2019) COMPLAS 2019
- Contribution to conference › Abstract
Mark Uncovering the Role of Key Active-Site Side Chains in Catalysis : An Extended Brønsted Relationship for Substrate Deprotonation Catalyzed by Wild-Type and Variants of Triosephosphate Isomerase
Kulkarni, Yashraj S ; Amyes, Tina L ; Richard, John P and Kamerlin, Shina C L ^LU (2019) In Journal of the American Chemical Society 141(40). p.16139-16150
- Contribution to journal › Article
2018
Mark Modelling Thermo‐Viscoplasticity of Case‐Hardening Steels Over Wide Temperature Ranges
Oppermann, Philip ^LU ; Denzer, Ralf ^LU and Menzel, Andreas ^LU (2018) GAMM Annual Meeting, 2018 18. p.201800199-201800199
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
Mark Empirical Valence Bond Simulations of Organophosphate Hydrolysis : Theory and Practice
Purg, Miha and Kamerlin, Shina Caroline Lynn ^LU (2018) In Methods in Enzymology 607. p.3-51
- Chapter in Book/Report/Conference proceeding › Book chapter
Mark The evolution of multiple active site configurations in a designed enzyme
Hong, Nan-Sook ; Petrović, Dušan ; Lee, Richmond ; Gryn'ova, Ganna ; Purg, Miha ; Saunders, Jake ; Bauer, Paul ; Carr, Paul D ; Lin, Ching-Yeh and Mabbitt, Peter D , et al. (2018) In Nature Communications 9(1).
- Contribution to journal › Article
Mark Role of Ligand-Driven Conformational Changes in Enzyme Catalysis : Modeling the Reactivity of the Catalytic Cage of Triosephosphate Isomerase
Kulkarni, Yashraj S ; Liao, Qinghua ; Byléhn, Fabian ; Amyes, Tina L ; Richard, John P and Kamerlin, Shina C L ^LU (2018) In Journal of the American Chemical Society 140(11). p.3854-3857
- Contribution to journal › Article
Mark Computer simulations of the catalytic mechanism of wild-type and mutant β-phosphoglucomutase
Barrozo, Alexandre ; Liao, Qinghua ; Esguerra, Mauricio ; Marloie, Gaël ; Florián, Jan ; Williams, Nicholas H and Kamerlin, Shina Caroline Lynn ^LU (2018) In Organic and Biomolecular Chemistry 16(12). p.2060-2073
- Contribution to journal › Article
2017
Mark Thermodynamic analysis of siphon flash evaporation desalination system using ocean thermal energy
Jin, Zhi jiang ; Ye, Hao ; Wang, Hao ^LU ; Li, Hao and Qian, Jin yuan ^LU (2017) In Energy Conversion and Management 136. p.66-77
- Contribution to journal › Article
Mark DNA Polymerase λ Active Site Favors a Mutagenic Mispair between the Enol Form of Deoxyguanosine Triphosphate Substrate and the Keto Form of Thymidine Template : A Free Energy Perturbation Study
Maximoff, Sergey N ; Kamerlin, Shina Caroline Lynn ^LU and Florián, Jan (2017) In The Journal of Physical Chemistry Part B 121(33). p.7813-7822
- Contribution to journal › Article
Mark Enzyme Architecture : Modeling the Operation of a Hydrophobic Clamp in Catalysis by Triosephosphate Isomerase
Kulkarni, Yashraj S ; Liao, Qinghua ; Petrović, Dušan ; Krüger, Dennis M ; Strodel, Birgit ; Amyes, Tina L ; Richard, John P and Kamerlin, Shina C L ^LU (2017) In Journal of the American Chemical Society 139(30). p.10514-10525
- Contribution to journal › Article

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