Reinholdt P - Search Results

1

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems.

Olsen JMH, Reine S, Vahtras O, Kjellgren E, Reinholdt P, Hjorth Dundas KO, Li X, Cukras J, Ringholm M, Hedegård ED, Di Remigio R, List NH, Faber R, Cabral Tenorio BN, Bast R, Pedersen TB, Rinkevicius Z, Sauer SPA, Mikkelsen KV, Kongsted J, Coriani S, Ruud K, Helgaker T, Jensen HJA, Norman P. Olsen JMH, et al. Among authors: reinholdt p. J Chem Phys. 2020 Jun 7;152(21):214115. doi: 10.1063/1.5144298. J Chem Phys. 2020. PMID: 32505165

2

A comparative study of binding affinities for 6,7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method.

Kjellgren ER, Glue OE, Reinholdt P, Meyer JE, Kongsted J, Poongavanam V. Kjellgren ER, et al. Among authors: reinholdt p. J Mol Graph Model. 2015 Sep;61:44-52. doi: 10.1016/j.jmgm.2015.06.010. Epub 2015 Jun 29. J Mol Graph Model. 2015. PMID: 26188794

3

Polarizable Density Embedding: A Solution to the Electron Spill-Out Problem in Multiscale Modeling.

Reinholdt P, Kongsted J, Olsen JMH. Reinholdt P, et al. J Phys Chem Lett. 2017 Dec 7;8(23):5949-5958. doi: 10.1021/acs.jpclett.7b02788. Epub 2017 Nov 29. J Phys Chem Lett. 2017. PMID: 29178794

4

Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems.

Scheurer M, Herbst MF, Reinholdt P, Olsen JMH, Dreuw A, Kongsted J. Scheurer M, et al. Among authors: reinholdt p. J Chem Theory Comput. 2018 Sep 11;14(9):4870-4883. doi: 10.1021/acs.jctc.8b00576. Epub 2018 Aug 22. J Chem Theory Comput. 2018. PMID: 30086234

5

Modeling of Magnetic Circular Dichroism and UV/Vis Absorption Spectra Using Fluctuating Charges or Polarizable Embedding within a Resonant-Convergent Response Theory Formalism.

Reinholdt P, Nørby MS, Kongsted J. Reinholdt P, et al. J Chem Theory Comput. 2018 Dec 11;14(12):6391-6404. doi: 10.1021/acs.jctc.8b00660. Epub 2018 Nov 21. J Chem Theory Comput. 2018. PMID: 30407811

6

Rational design of novel fluorescent analogues of cholesterol: a "step-by-step" computational study.

Bonvicini A, Reinholdt P, Tognetti V, Joubert L, Wüstner D, Kongsted J. Bonvicini A, et al. Among authors: reinholdt p. Phys Chem Chem Phys. 2019 Jul 17;21(28):15487-15503. doi: 10.1039/c9cp01902b. Phys Chem Chem Phys. 2019. PMID: 31259332

7

Computational Characterization of a Cholesterol-Based Molecular Rotor in Lipid Membranes.

Reinholdt P, Wind S, Wüstner D, Kongsted J. Reinholdt P, et al. J Phys Chem B. 2019 Aug 29;123(34):7313-7326. doi: 10.1021/acs.jpcb.9b04967. Epub 2019 Aug 19. J Phys Chem B. 2019. PMID: 31381343

8

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding.

Scheurer M, Reinholdt P, Kjellgren ER, Haugaard Olsen JM, Dreuw A, Kongsted J. Scheurer M, et al. Among authors: reinholdt p. J Chem Theory Comput. 2019 Nov 12;15(11):6154-6163. doi: 10.1021/acs.jctc.9b00758. Epub 2019 Oct 17. J Chem Theory Comput. 2019. PMID: 31580670

9

Rational Design of Nile Red Analogs for Sensing in Membranes.

Prioli S, Reinholdt P, Hornum M, Kongsted J. Prioli S, et al. Among authors: reinholdt p. J Phys Chem B. 2019 Dec 12;123(49):10424-10432. doi: 10.1021/acs.jpcb.9b09691. Epub 2019 Dec 4. J Phys Chem B. 2019. PMID: 31730348

10

Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments.

Reinholdt P, Kjellgren ER, Steinmann C, Olsen JMH. Reinholdt P, et al. J Chem Theory Comput. 2020 Feb 11;16(2):1162-1174. doi: 10.1021/acs.jctc.9b00616. Epub 2020 Jan 8. J Chem Theory Comput. 2020. PMID: 31855427

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