Computational Chemistry

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2022
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 Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
Ekberg, Vilhelm ^LU ; L. Samways, Marley ; Misini Ignjatović, Majda ^LU ; W. Essex, Jonathan and Ryde, Ulf ^LU (2022) In ACS Physical Chemistry Au 2(3). p.247-259
- Contribution to journal › Article
Mark Photophysical Integrity of the Iron(III) Scorpionate Framework in Iron(III)-NHC Complexes with Long-Lived ²LMCT Excited States
Prakash, Om ^LU ; Lindh, Linnea ^LU ; Kaul, Nidhi ; Rosemann, Nils W. ^LU ; Losada, Iria Bolaño ^LU ; Johnson, Catherine ; Chábera, Pavel ^LU ; Ilic, Aleksandra ^LU ; Schwarz, Jesper ^LU and Gupta, Arvind Kumar ^LU , et al. (2022) In Inorganic Chemistry 61(44). p.17515-17526
- Contribution to journal › Article
Mark Design Two Novel Tetrahydroquinoline Derivatives against Anticancer Target LSD1 with 3D-QSAR Model and Molecular Simulation
Xu, Yongtao ; Fan, Baoyi ; Gao, Yunlong ; Chen, Yifan ; Han, Di ; Lu, Jiarui ; Liu, Taigang ; Gao, Qinghe ; Zhang, John Zenghui and Wang, Meiting ^LU (2022) In Molecules 27(23).
- Contribution to journal › Article
2021
Mark Building polymer-like clusters from colloidal particles with isotropic interactions, in aqueous solution
Haddadi, Sara ^LU ; Skepö, Marie ^LU ; Jannasch, Patric ^LU ; Manner, Sophie ^LU and Forsman, Jan ^LU (2021) In Journal of Colloid and Interface Science 581. p.669-681
- Contribution to journal › Article
Mark Hybrids between Rubus idaeus and Rubus sect. Corylifolii and their relation to R. pruinosus and R. rosanthus
Ryde, Ulf ^LU ; Montes, Melanie S. ; Zhou, Mingyue ; Mattsson, Tore ; Burén, Tomas and Hedrén, Mikael ^LU (2021) In Nordic Journal of Botany 39(8).
- Contribution to journal › Article
Mark Comparison of the accuracy of DFT methods for reactions with relevance to nitrogenase
Torbjörnsson, Magne ^LU and Ryde, Ulf ^LU (2021) In Electronic Structure 3(3).
- Contribution to journal › Article
Mark From Attraction to Repulsion to Attraction: Non-Monotonic Temperature Dependence of Polymer-Mediated Interactions in Colloidal Dispersions
Haddadi, Sara ^LU ; Skepö, Marie ^LU and Forsman, Jan ^LU (2021) In ACS Nanoscience AU 1(1). p.69-80
- Contribution to journal › Article
Mark Force Field Effects in Simulations of Flexible Peptides with Varying Polyproline II Propensity
Jephthah, Stephanie ^LU ; Pesce, Francesco ; Lindorff-Larsen, Kresten and Skepö, Marie ^LU (2021) In Journal of Chemical Theory and Computation 17(10). p.6634-6646
- Contribution to journal › Article

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