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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
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
Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase
Schulze, J. O., Saladino, G., Busschots, K., Neimanis, S., Süß, E., Odadzic, D., … Biondi, R. M. (2016). Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase. Cell Chemical Biology, 23(10), 1193-1205. https://doi.org/10.1016/j.chembiol.2016.06.017
Characterization of Mn(II) ion binding to the amyloid-β peptide in Alzheimer's disease
Wallin, C., Kulkarni, Y. S., Abelein, A., Jarvet, J., Liao, Q., Strodel, B., … Wärmländer, S. K. T. S. (2016). Characterization of Mn(II) ion binding to the amyloid-β peptide in Alzheimer's disease. Journal of Trace Elements in Medicine and Biology, 38, 183-193. https://doi.org/10.1016/j.jtemb.2016.03.009
Structural and Functional Analysis of Murine Polyomavirus Capsid Proteins Establish the Determinants of Ligand Recognition and Pathogenicity
Buch, M. H. C., Liaci, A. M., O’Hara, S. D., Garcea, R. L., Neu, U., & Stehle, T. (2015). Structural and Functional Analysis of Murine Polyomavirus Capsid Proteins Establish the Determinants of Ligand Recognition and Pathogenicity. PLoS Pathogens, 11(10). https://doi.org/10.1371/JOURNAL.PPAT.1005104
Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine
Curchod, B. F. E., Penfold, T. J., Rothlisberger, U., & Tavernelli, I. (2015). Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine. ChemPhysChem, 16(10), 2127-2133. https://doi.org/10.1002/cphc.201500190
 

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