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Peter Reinholdt
Peter Reinholdt
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Year
Polarizable density embedding: A solution to the electron spill-out problem in multiscale modeling
P Reinholdt, J Kongsted, JMH Olsen
The Journal of Physical Chemistry Letters 8 (23), 5949-5958, 2017
652017
Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems
JMH Olsen, S Reine, O Vahtras, E Kjellgren, P Reinholdt, ...
The Journal of chemical physics 152 (21), 2020
592020
Response properties of embedded molecules through the polarizable embedding model
C Steinmann, P Reinholdt, MS Nørby, J Kongsted, JMH Olsen
International Journal of Quantum Chemistry 119 (1), e25717, 2019
482019
Avoiding electron spill-out in QM/MM calculations on excited states with simple pseudopotentials
A Marefat Khah, P Reinholdt, JMH Olsen, J Kongsted, C Hattig
Journal of Chemical Theory and Computation 16 (3), 1373-1381, 2020
432020
Polarizable embedding combined with the algebraic diagrammatic construction: Tackling excited states in biomolecular systems
M Scheurer, MF Herbst, P Reinholdt, JMH Olsen, A Dreuw, J Kongsted
Journal of Chemical Theory and Computation 14 (9), 4870-4883, 2018
312018
CPPE: An open-source C++ and Python library for polarizable embedding
M Scheurer, P Reinholdt, ER Kjellgren, JM Haugaard Olsen, A Dreuw, ...
Journal of Chemical Theory and Computation 15 (11), 6154-6163, 2019
262019
Substituted 9-Diethylaminobenzo[a]phenoxazin-5-ones (Nile Red Analogues): Synthesis and Photophysical Properties
M Hornum, MW Mulberg, M Szomek, P Reinholdt, JR Brewer, D Wüstner, ...
The Journal of Organic Chemistry 86 (2), 1471-1488, 2020
252020
Discovery of a Potent Adenine–Benzyltriazolo–Pleuromutilin Conjugate with Pronounced Antibacterial Activity against MRSA
CV Heidtmann, F Voukia, LN Hansen, SH Sørensen, B Urlund, S Nielsen, ...
Journal of Medicinal Chemistry 63 (24), 15693-15708, 2020
192020
One- and two-photon solvatochromism of the fluorescent dye Nile Red and its CF3, F and Br-substituted analogues
M Hornum, P Reinholdt, JK Zarę ba, BB Jensen, D Wüstner, M Samoć, ...
Photochemical & Photobiological Sciences 19, 1382-1391, 2020
172020
Cost-effective potential for accurate polarizable embedding calculations in protein environments
P Reinholdt, ER Kjellgren, C Steinmann, JMH Olsen
Journal of Chemical Theory and Computation 16 (2), 1162-1174, 2019
152019
Modeling of magnetic circular dichroism and UV/Vis absorption spectra using fluctuating charges or polarizable embedding within a resonant-convergent response theory formalism
P Reinholdt, MS Nørby, J Kongsted
Journal of Chemical Theory and Computation 14 (12), 6391-6404, 2018
132018
Nitrogen K-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster …
P Reinholdt, ML Vidal, J Kongsted, M Iannuzzi, S Coriani, M Odelius
The Journal of Physical Chemistry Letters 12 (36), 8865-8871, 2021
122021
Binding and intracellular transport of 25-hydroxycholesterol by Niemann-Pick C2 protein
D Petersen, P Reinholdt, M Szomek, SK Hansen, V Poongavanam, ...
Biochimica et Biophysica Acta (BBA)-Biomembranes 1862 (2), 183063, 2020
122020
Natamycin sequesters ergosterol and interferes with substrate transport by the lysine transporter Lyp1 from yeast
M Szomek, P Reinholdt, HL Walther, HA Scheidt, P Müller, S Obermaier, ...
Biochimica et Biophysica Acta (BBA)-Biomembranes 1864 (11), 184012, 2022
112022
Direct observation of nystatin binding to the plasma membrane of living cells
M Szomek, P Reinholdt, D Petersen, A Caci, J Kongsted, D Wüstner
Biochimica et Biophysica Acta (BBA)-Biomembranes 1863 (2), 183528, 2021
112021
Polarizable density embedding for large biomolecular systems
P Reinholdt, FK Jørgensen, J Kongsted, JMH Olsen
Journal of Chemical theory and Computation 16 (10), 5999-6006, 2020
112020
PElib: The polarizable embedding library
JMH Olsen, NH List, C Steinmann, AH Steindal, MS Nørby, P Reinholdt
Zenodo. https://doi. org/10.5281/zenodo 1209196, 2018
112018
Efficient open-source implementations of linear-scaling polarizable embedding: Use octrees to save the trees
M Scheurer, P Reinholdt, JMH Olsen, A Dreuw, J Kongsted
Journal of Chemical Theory and Computation 17 (6), 3445-3454, 2021
102021
PElib: The Polarizable Embedding library, 2018
JMH Olsen, NH List, C Steinmann, AH Steindal, MS Nørby, P Reinholdt
DOI, 0
10
Mechanistic insight into lipid binding to yeast Niemann Pick Type C2 protein
L Moesgaard, D Petersen, M Szomek, P Reinholdt, MBL Winkler, ...
Biochemistry 59 (45), 4407-4420, 2020
92020
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Articles 1–20