Dybeck E - Search Results

1

Noncovalent Host-Guest Complexes of Artemisinin with α-, β-, and γ- Cyclodextrin Examined by Structural Mass Spectrometry Strategies.

Zlibut E, May JC, Wei Y, Gessmann D, Wood CS, Bernat BA, Pugh TE, Palmer-Jones L, Cosquer RP, Dybeck E, McLean JA. Zlibut E, et al. Among authors: dybeck e. Anal Chem. 2023 May 30;95(21):8180-8188. doi: 10.1021/acs.analchem.2c05076. Epub 2023 May 15. Anal Chem. 2023. PMID: 37184072

2

Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach.

Baumann HM, Dybeck E, McClendon CL, Pickard FC 4th, Gapsys V, Pérez-Benito L, Hahn DF, Tresadern G, Mathiowetz AM, Mobley DL. Baumann HM, et al. Among authors: dybeck e. J Chem Theory Comput. 2023 Aug 8;19(15):5058-5076. doi: 10.1021/acs.jctc.3c00282. Epub 2023 Jul 24. J Chem Theory Comput. 2023. PMID: 37487138 Free PMC article.

3

Ion Mobility-Mass Spectrometry Strategies to Elucidate the Anhydrous Structure of Noncovalent Guest/Host Complexes.

May JC, Zlibut E, Blakley BK, Wood CS, Wei Y, Showalter B, Dybeck E, Remish ER, Guidolin V, Bernat BA, McLean JA. May JC, et al. Among authors: dybeck e. Anal Chem. 2024 Jul 16;96(30):12453-62. doi: 10.1021/acs.analchem.4c02056. Online ahead of print. Anal Chem. 2024. PMID: 39012783 Free PMC article.

4

Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams.

Schieber NP, Dybeck EC, Shirts MR. Schieber NP, et al. Among authors: dybeck ec. J Chem Phys. 2018 Apr 14;148(14):144104. doi: 10.1063/1.5013273. J Chem Phys. 2018. PMID: 29655343

5

Generalized Temporal Acceleration Scheme for Kinetic Monte Carlo Simulations of Surface Catalytic Processes by Scaling the Rates of Fast Reactions.

Dybeck EC, Plaisance CP, Neurock M. Dybeck EC, et al. J Chem Theory Comput. 2017 Apr 11;13(4):1525-1538. doi: 10.1021/acs.jctc.6b00859. Epub 2017 Mar 28. J Chem Theory Comput. 2017. PMID: 28195719

6

Effects of a More Accurate Polarizable Hamiltonian on Polymorph Free Energies Computed Efficiently by Reweighting Point-Charge Potentials.

Dybeck EC, Schieber NP, Shirts MR. Dybeck EC, et al. J Chem Theory Comput. 2016 Aug 9;12(8):3491-505. doi: 10.1021/acs.jctc.6b00397. Epub 2016 Jul 25. J Chem Theory Comput. 2016. PMID: 27341280

7

Comparison of Methods To Reweight from Classical Molecular Simulations to QM/MM Potentials.

Dybeck EC, König G, Brooks BR, Shirts MR. Dybeck EC, et al. J Chem Theory Comput. 2016 Apr 12;12(4):1466-80. doi: 10.1021/acs.jctc.5b01188. Epub 2016 Mar 23. J Chem Theory Comput. 2016. PMID: 26928941 Free PMC article.

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