Computational Chemistry

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2022
Mark Computational protein crystallography : How to get the most out of your data
Bergmann, Justin ^LU (2022)
- Thesis › Doctoral thesis (compilation)
Mark Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
Larsson, Ernst D. ^LU and Veryazov, Valera ^LU (2022) In Frontiers in Chemistry 10.
- Contribution to journal › Article
Mark A program system for self-consistent embedded potentials for ionic crystals
Larsson, Ernst D. ^LU ; Krośnicki, Marek and Veryazov, Valera ^LU (2022) In Chemical Physics 562.
- Contribution to journal › Article
Mark Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks
Creutzberg, Joel ^LU and Hedegård, Erik D. ^LU (2022) In Journal of Chemical Theory and Computation 18(6). p.3671-3686
- Contribution to journal › Article
Mark Electronic polarization effects on membrane translocation of anti-cancer drugs
Najla Hosseini, Atiyeh ; Lund, Mikael ^LU and Ejtehadi, Mohammad Reza (2022) In Physical Chemistry Chemical Physics 24(20). p.12281-12292
- Contribution to journal › Article
Mark Boundary-Monte Carlo Method for Neutral and Charged Confined Fluids
Vo, Phuong ; Forsman, Jan ^LU and Woodward, Clifford E. (2022) In Journal of Chemical Theory and Computation 18(6). p.3766-3780
- Contribution to journal › Article
Mark Computationally enhanced X-ray diffraction analysis of a gold(III) complex interacting with the human telomeric DNA G-quadruplex. Unravelling non-unique ligand positioning
Cirri, Damiano ; Bazzicalupi, Carla ; Ryde, Ulf ^LU ; Bergmann, Justin ^LU ; Binacchi, Francesca ; Nocentini, Alessio ; Pratesi, Alessandro ; Gratteri, Paola and Messori, Luigi (2022) In International Journal of Biological Macromolecules 211. p.506-513
- Contribution to journal › Article
Mark Combining crystallography with quantum mechanics
Bergmann, Justin ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU (2022) In Current Opinion in Structural Biology 72. p.18-26
- Contribution to journal › Scientific review
Mark Molecular dynamics simulations of the adsorption of an intrinsically disordered protein: Force field and water model evaluation in comparison with experiments
Koder Hamid, Mona ^LU ; Månsson, Linda K. ^LU ; Meklesh, Viktoriia ^LU ; Persson, Per ^LU and Skepö, Marie ^LU (2022) In Frontiers in Molecular Biosciences 9.
- Contribution to journal › Article
Mark From dilute to concentrated solutions of intrinsically disordered proteins: Sample preparation and data collection
Lenton, Samuel ^LU ; Tully, Mark D. and Skepö, Marie ^LU (2022) In Methods in Enzymology 677. p.457-478
- Chapter in Book/Report/Conference proceeding › Book chapter

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