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Structure and molecular recognition mechanism of IMP-13 metallo-β-lactamase
Softley, C. A., Zak, K. M., Bostock, M. J., Fino, R., Zhou, R. X., Kolonko, M., … Popowicz, G. M. (2020). Structure and molecular recognition mechanism of IMP-13 metallo-β-lactamase. Antimicrobial Agents and Chemotherapy, 64(6), e00123-20 (20 pp.). https://doi.org/10.1128/AAC.00123-20
Hot branching dynamics in a light-harvesting iron carbene complex revealed by ultrafast X-ray emission spectroscopy
Tatsuno, H., Kjær, K. S., Kunnus, K., Harlang, T. C. B., Timm, C., Guo, M., … Uhlig, J. (2020). Hot branching dynamics in a light-harvesting iron carbene complex revealed by ultrafast X-ray emission spectroscopy. Angewandte Chemie International Edition, 59(1), 364-372. https://doi.org/10.1002/anie.201908065
Comparative modeling of ions and solvent properties in Ca-Na montmorillonite by atomistic simulations and fluid density functional theory
Yang, G., Prasianakis, N. I., & Churakov, S. V. (2020). Comparative modeling of ions and solvent properties in Ca-Na montmorillonite by atomistic simulations and fluid density functional theory. Clays and Clay Minerals, 68(2), 100-114. https://doi.org/10.1007/s42860-019-00058-5
Large scale 3-dimensional atomistic simulations of screw dislocations interacting with coherent twin boundaries in Al, Cu and Ni under uniaxial and multiaxial loading conditions
Dupraz, M., Rao, S. I., & Van Swygenhoven, H. (2019). Large scale 3-dimensional atomistic simulations of screw dislocations interacting with coherent twin boundaries in Al, Cu and Ni under uniaxial and multiaxial loading conditions. Acta Materialia, 174, 16-28. https://doi.org/10.1016/j.actamat.2019.05.025
Structure of outward-facing PglK and molecular dynamics of lipid-linked oligosaccharide recognition and translocation
Perez, C., Mehdipour, A. R., Hummer, G., & Locher, K. P. (2019). Structure of outward-facing PglK and molecular dynamics of lipid-linked oligosaccharide recognition and translocation. Structure, 27(4), 669-678.e5. https://doi.org/10.1016/j.str.2019.01.013
Structures of the heart specific SERCA2a Ca<sup>2+</sup>-ATPase
Sitsel, A., De Raeymaecker, J., Düring Drachmann, N., Derua, R., Smaardijk, S., Lauwring Andersen, J., … Nissen, P. (2019). Structures of the heart specific SERCA2a Ca2+-ATPase. EMBO Journal, 38(5), e100020 (17 pp.). https://doi.org/10.15252/embj.2018100020
Ligand retargeting by binding site analogy
Wiedmer, L., Schärer, C., Spiliotopoulos, D., Hürzeler, M., Śledź, P., & Caflisch, A. (2019). Ligand retargeting by binding site analogy. European Journal of Medicinal Chemistry, 175, 107-113. https://doi.org/10.1016/j.ejmech.2019.04.037
Review of the current status and challenges for a holistic process-based description of mass transport and mineral reactivity in porous media
Churakov, S. V., & Prasianakis, N. I. (2018). Review of the current status and challenges for a holistic process-based description of mass transport and mineral reactivity in porous media. American Journal of Science, 318(9), 921-948. https://doi.org/10.2475/09.2018.03
Dislocation interactions at reduced strain rates in atomistic simulations of nanocrystalline Al
Dupraz, M., Sun, Z., Brandl, C., & Van Swygenhoven, H. (2018). Dislocation interactions at reduced strain rates in atomistic simulations of nanocrystalline Al. Acta Materialia, 144, 68-79. https://doi.org/10.1016/j.actamat.2017.10.043
Molecular dynamics as a tool for virtual ligand screening
Menchon, G., Maveyraud, L., & Czaplicki, G. (2018). Molecular dynamics as a tool for virtual ligand screening. In M. Gore & U. B. Jagtap (Eds.), Methods in molecular biology: Vol. 1762. Computational drug discovery and design. https://doi.org/10.1007/978-1-4939-7756-7_9
An unusual intramolecular halogen bond guides conformational selection
Tesch, R., Becker, C., Müller, M. P., Beck, M. E., Quambusch, L., Getlik, M., … Rauh, D. (2018). An unusual intramolecular halogen bond guides conformational selection. Angewandte Chemie International Edition, 57(31), 9970-9975. https://doi.org/10.1002/anie.201804917
Structure-based discovery of selective BRPF1 bromodomain inhibitors
Zhu, J., Zhou, C., & Caflisch, A. (2018). Structure-based discovery of selective BRPF1 bromodomain inhibitors. European Journal of Medicinal Chemistry, 155, 337-352. https://doi.org/10.1016/j.ejmech.2018.05.037
Structure and dynamics of mesophilic variants from the homing endonuclease I-DmoI
Alba, J., Marcaida, M. J., Prieto, J., Montoya, G., Molina, R., & D’Abramo, M. (2017). Structure and dynamics of mesophilic variants from the homing endonuclease I-DmoI. Journal of Computer-Aided Molecular Design, 31(12), 1063-1072. https://doi.org/10.1007/s10822-017-0087-5
Analysis of the U L<sub>3</sub>-edge X-ray absorption spectra in UO<sub>2</sub> using molecular dynamics simulations
Bocharov, D., Chollet, M., Krack, M., Bertsch, J., Grolimund, D., Martin, M., … Kotomin, E. (2017). Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations. Progress in Nuclear Energy, 94, 187-193. https://doi.org/10.1016/j.pnucene.2016.07.017
Improved model of proton pump crystal structure obtained by interactive molecular dynamics flexible fitting expands the mechanistic model for proton translocation in P-type ATPases
Focht, D., Croll, T. I., Pedersen, B. P., & Nissen, P. (2017). Improved model of proton pump crystal structure obtained by interactive molecular dynamics flexible fitting expands the mechanistic model for proton translocation in P-type ATPases. Frontiers in Physiology, 8(APR), 202. https://doi.org/10.3389/fphys.2017.00202
New understanding of nano-scale interstitial dislocation loops in BCC iron
Gao, N., Chen, J., Kurtz, R. J., Wang, Z. G., Zhang, R. F., & Gao, F. (2017). New understanding of nano-scale interstitial dislocation loops in BCC iron. Journal of Physics: Condensed Matter, 29(45), 455301 (7 pp.). https://doi.org/10.1088/1361-648X/aa8a47
Room temperature ionic liquids meet biomolecules: a microscopic view of structure and dynamics
Benedetto, A., & Ballone, P. (2016). Room temperature ionic liquids meet biomolecules: a microscopic view of structure and dynamics. ACS Sustainable Chemistry and Engineering, 4(2), 392-412. https://doi.org/10.1021/acssuschemeng.5b01385
Complement Factor H and Simian Virus 40 bind the GM1 ganglioside in distinct conformations
Blaum, B. S., Frank, M., Walker, R. C., Neu, U., & Stehle, T. (2016). Complement Factor H and Simian Virus 40 bind the GM1 ganglioside in distinct conformations. Glycobiology, 26(5), 532-539. https://doi.org/10.1093/glycob/cwv170
An Organometallic Compound which Exhibits a DNA Topology-Dependent One-Stranded Intercalation Mode
Ma, Z., Palermo, G., Adhireksan, Z., Murray, B. S., von Erlach, T., Dyson, P. J., … Davey, C. A. (2016). An Organometallic Compound which Exhibits a DNA Topology-Dependent One-Stranded Intercalation Mode. Angewandte Chemie International Edition, 55(26), 7441-7444. https://doi.org/10.1002/anie.201602145
Computationally Designed Armadillo Repeat Proteins for Modular Peptide Recognition
Reichen, C., Hansen, S., Forzani, C., Honegger, A., Fleishman, S. J., Zhou, T., … Plückthun, A. (2016). Computationally Designed Armadillo Repeat Proteins for Modular Peptide Recognition. Journal of Molecular Biology, 428(22), 4467-4489. https://doi.org/10.1016/j.jmb.2016.09.012
 

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