Jacob Kongsted

Scopus Author ID Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 71

Top Topics

Molecular Dynamics Simulations

Arabidopsis Thaliana

Energy Transfer

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry. B

International journal of molecular sciences

The journal of physical chemistry letters

This page only lists publications with an associated author ORCID identifier.

Publications

Anders Frederiksen, Luca Gerhards, Peter Reinholdt, Jacob Kongsted, Ilia A Solov'yov
Importance of Polarizable Embedding for Absorption Spectrum Calculations of Arabidopsis thaliana Cryptochrome 1. The journal of physical chemistry. B 128 (26) (2024)
Phillip W K Jensen, Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems, Sonia Coriani, Jacob Kongsted, Stephan P A Sauer
Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing. Journal of chemical theory and computation 20 (9) (2024)
Dániel Nagy, Peter Reinholdt, Phillip W K Jensen, Erik Rosendahl Kjellgren, Karl Michael Ziems, Aaron Fitzpatrick, Stefan Knecht, Jacob Kongsted, Sonia Coriani, Stephan P A Sauer
Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators. The journal of physical chemistry. A (2024)
Peter Reinholdt, Erik Rosendahl Kjellgren, Juliane Holst Fuglsbjerg, Karl Michael Ziems, Sonia Coriani, Stephan P A Sauer, Jacob Kongsted
Subspace Methods for the Simulation of Molecular Response Properties on a Quantum Computer. Journal of chemical theory and computation 20 (9) (2024)
Peter Reinholdt, Erik Rosendahl Kjellgren, Juliane Holst Fuglsbjerg, Karl Michael Ziems, Sonia Coriani, Stephan P A Sauer, Jacob Kongsted
Subspace Methods for the Simulation of Molecular Response Properties on a Quantum Computer. Journal of chemical theory and computation (2024)
Katarina Kretschmer, Anders Frederiksen, Peter Reinholdt, Jacob Kongsted, Ilia A Solov'yov
Understanding the Red Shift in the Absorption Spectrum of the FAD Cofactor in ClCry4 Protein. The journal of physical chemistry. B 128 (22) (2024)
Karl Michael Ziems, Erik Rosendahl Kjellgren, Peter Reinholdt, Phillip W K Jensen, Stephan P A Sauer, Jacob Kongsted, Sonia Coriani
Which Options Exist for NISQ-Friendly Linear Response Formulations? Journal of chemical theory and computation (2024)
Phillip W K Jensen, Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems, Sonia Coriani, Jacob Kongsted, Stephan P A Sauer
Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing. Journal of chemical theory and computation (2024)
Anders Frederiksen, Luca Gerhards, Peter Reinholdt, Jacob Kongsted, Ilia A Solov'yov
Importance of Polarizable Embedding for Absorption Spectrum Calculations of Arabidopsis thaliana Cryptochrome 1. The journal of physical chemistry. B 128 (26) (2024)
Karl Michael Ziems, Erik Rosendahl Kjellgren, Peter Reinholdt, Phillip W K Jensen, Stephan P A Sauer, Jacob Kongsted, Sonia Coriani
Which Options Exist for NISQ-Friendly Linear Response Formulations? Journal of chemical theory and computation 20 (9) (2024)
Ernst Dennis Larsson, Frederik Kamper Jørgensen, Peter Reinholdt, Erik Donovan Hedegård, Jacob Kongsted
Simulating X-ray Absorption Spectroscopy in Challenging Environments: Methodological Insights from Water-Solvated Ammonia and Ammonium Systems. Journal of chemical theory and computation (2024)
Duccio Di Prima, Peter Reinholdt, Jacob Kongsted
Color Tuning in Bovine Rhodopsin through Polarizable Embedding. The journal of physical chemistry. B 128 (12) (2024)
Anders Frederiksen, Luca Gerhards, Peter Reinholdt, Jacob Kongsted, Ilia A Solov'yov
Importance of Polarizable Embedding for Absorption Spectrum Calculations of Arabidopsis thaliana Cryptochrome 1. The journal of physical chemistry. B 128 (26) (2024)
Katarina Kretschmer, Anders Frederiksen, Peter Reinholdt, Jacob Kongsted, Ilia A Solov'yov
Understanding the Red Shift in the Absorption Spectrum of the FAD Cofactor in ClCry4 Protein. The journal of physical chemistry. B 128 (22) (2024)
Anders Frederiksen, Luca Gerhards, Peter Reinholdt, Jacob Kongsted, Ilia A Solov'yov
Importance of Polarizable Embedding for Absorption Spectrum Calculations of Arabidopsis thaliana Cryptochrome 1. The journal of physical chemistry. B (2024)
Duccio Di Prima, Peter Reinholdt, Jacob Kongsted
Color Tuning in Bovine Rhodopsin through Polarizable Embedding. The journal of physical chemistry. B 128 (12) (2024)
Anders Frederiksen, Luca Gerhards, Peter Reinholdt, Jacob Kongsted, Ilia A Solov'yov
Importance of Polarizable Embedding for Absorption Spectrum Calculations of Arabidopsis thaliana Cryptochrome 1. The journal of physical chemistry. B 128 (26) (2024)
Duccio Di Prima, Peter Reinholdt, Jacob Kongsted
Color Tuning in Bovine Rhodopsin through Polarizable Embedding. The journal of physical chemistry. B (2024)
Theo Juncker von Buchwald, Karl Michael Ziems, Erik Rosendahl Kjellgren, Stephan P A Sauer, Jacob Kongsted, Sonia Coriani
Reduced Density Matrix Formulation of Quantum Linear Response. Journal of chemical theory and computation (2024)
Ernst Dennis Larsson, Frederik Kamper Jørgensen, Peter Reinholdt, Erik Donovan Hedegård, Jacob Kongsted
Simulating X-ray Absorption Spectroscopy in Challenging Environments: Methodological Insights from Water-Solvated Ammonia and Ammonium Systems. Journal of chemical theory and computation 20 (9) (2024)
Dániel Nagy, Peter Reinholdt, Phillip W K Jensen, Erik Rosendahl Kjellgren, Karl Michael Ziems, Aaron Fitzpatrick, Stefan Knecht, Jacob Kongsted, Sonia Coriani, Stephan P A Sauer
Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators. The journal of physical chemistry. A 128 (30) (2024)
Katarina Kretschmer, Anders Frederiksen, Peter Reinholdt, Jacob Kongsted, Ilia A Solov'yov
Understanding the Red Shift in the Absorption Spectrum of the FAD Cofactor in ClCry4 Protein. The journal of physical chemistry. B 128 (22) (2024)
Katarina Kretschmer, Anders Frederiksen, Peter Reinholdt, Jacob Kongsted, Ilia A Solov'yov
Understanding the Red Shift in the Absorption Spectrum of the FAD Cofactor in ClCry4 Protein. The journal of physical chemistry. B (2024)
Nurgül Bilgin, Laust Moesgaard, Mohammad M Rahman, Vildan A Türkmen, Jacob Kongsted, Jasmin Mecinovic
Molecular Recognition of Methacryllysine and Crotonyllysine by the AF9 YEATS Domain. International journal of molecular sciences 24 (8) (2023)
Vildan A Türkmen, Jordi C J Hintzen, Anthony Tumber, Laust Moesgaard, Eidarus Salah, Jacob Kongsted, Christopher J Schofield, Jasmin Mecinovic
Substrate selectivity and inhibition of histidine JmjC hydroxylases MINA53 and NO66. RSC chemical biology 4 (3) (2023)
Vildan A Türkmen, Jordi C J Hintzen, Anthony Tumber, Laust Moesgaard, Eidarus Salah, Jacob Kongsted, Christopher J Schofield, Jasmin Mecinovic
Substrate selectivity and inhibition of histidine JmjC hydroxylases MINA53 and NO66. RSC chemical biology 4 (3) (2023)
Nurgül Bilgin, Laust Moesgaard, Mohammad M Rahman, Vildan A Türkmen, Jacob Kongsted, Jasmin Mecinovic
Molecular Recognition of Methacryllysine and Crotonyllysine by the AF9 YEATS Domain. International journal of molecular sciences 24 (8) (2023)
Nurgül Bilgin, Laust Moesgaard, Mohammad M Rahman, Vildan A Türkmen, Jacob Kongsted, Jasmin Mecinovic
Molecular Recognition of Methacryllysine and Crotonyllysine by the AF9 YEATS Domain. International journal of molecular sciences 24 (8) (2023)
Willem Van den Heuvel, Peter Reinholdt, Jacob Kongsted
Embedding Beyond Electrostatics: The Extended Polarizable Density Embedding Model. The journal of physical chemistry. B (2023)
Ernst Dennis Larsson, Peter Reinholdt, Erik Donovan Hedegård, Jacob Kongsted
Accuracy of One- and Two-Photon Intensities with the Extended Polarizable Density Embedding Model. The journal of physical chemistry. B (2023)
Nurgül Bilgin, Laust Moesgaard, Mohammad M Rahman, Vildan A Türkmen, Jacob Kongsted, Jasmin Mecinovic
Molecular Recognition of Methacryllysine and Crotonyllysine by the AF9 YEATS Domain. International journal of molecular sciences 24 (8) (2023)
Frederik Kamper Jørgensen, Peter Reinholdt, Erik Donovan Hedegård, Jacob Kongsted
Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding Model. Journal of chemical theory and computation (2022)
Nurgül Bilgin, Laust Moesgaard, Marijn N Maas, Jordi C J Hintzen, Apolonia Witecka, Jakub Drozak, Jacob Kongsted, Jasmin Mecinovic
Importance of Ile71 in β-actin on histidine methyltransferase SETD3 catalysis. Organic & biomolecular chemistry 20 (8) (2022)
Laust Moesgaard, Peter Reinholdt, Carsten Uhd Nielsen, Jacob Kongsted
Mechanism behind Polysorbates' Inhibitory Effect on P-Glycoprotein. Molecular pharmaceutics 19 (7) (2022)
Willem Van den Heuvel, Peter Reinholdt, Hans Jørgen Aa Jensen, Jacob Kongsted
Multiconfigurational SCF and Short-Range DFT Combined with Polarizable Density Embedding: Comparison of Linear-Response and State-Specific Solvatochromic Shifts of Acrolein and Para -nitrophenolate in Water. Journal of chemical theory and computation 18 (10) (2022)
Jordi C J Hintzen, Laust Moesgaard, Sebastian Kwiatkowski, Jakub Drozak, Jacob Kongsted, Jasmin Mecinovic
β-Actin Peptide-Based Inhibitors of Histidine Methyltransferase SETD3. ChemMedChem 16 (17) (2021)
Peter Reinholdt, Marta L Vidal, Jacob Kongsted, Marcella Iannuzzi, Sonia Coriani, Michael Odelius
Nitrogen K-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods. The journal of physical chemistry letters 12 (36) (2021)
Karen Oda Hjorth Minde Dundas, Maarten T P Beerepoot, Magnus Ringholm, Simen Reine, Radovan Bast, Nanna Holmgaard List, Jacob Kongsted, Kenneth Ruud, Jógvan Magnus Haugaard Olsen
Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model. Journal of chemical theory and computation 17 (6) (2021)
Peter Reinholdt, Jacob Kongsted, Filippo Lipparini
Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding. Journal of chemical theory and computation 18 (1) (2021)
Maximilian Scheurer, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted
Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees. Journal of chemical theory and computation 17 (6) (2021)
Peter Reinholdt, Lütje E Joensen, Daniel Petersen, Maria Szomek, Anna Mularski, Adam Cohen Simonsen, Jacob Kongsted, Daniel Wüstner
Photophysical and Structural Characterization of Intrinsically Fluorescent Sterol Aggregates. The journal of physical chemistry. B 125 (22) (2021)
Maria-Andrea Mroginski, Suliman Adam, Gil S Amoyal, Avishai Barnoy, Ana-Nicoleta Bondar, Veniamin A Borin, Jonathan Richard Church, Tatiana Domratcheva, Bernd Ensing, Francesca Fanelli, Nicolas Ferré, Ofer Filiba, Laura Pedraza-González, Ronald González, Cristina E González-Espinoza, Rajiv Kumar Kar, Lukas Kemmler, Seung Soo Kim, Jacob Kongsted, Anna I Krylov, Yigal Lahav, Michalis Lazaratos, Qays NasserEddin, Isabelle Navizet, Alexander V Nemukhin, Massimo Olivucci, Jógvan Magnus Haugaard Olsen, Alberto Pérez de Alba Ortíz, Elisa Pieri, Aditya G Rao, Young Min Rhee, Niccolò Ricardi, Saumik Sen, Ilia A Solov'yov, Luca De Vico, Tomasz Adam Wesołowski, Christian Wiebeler, Xuchun Yang, Igor Schapiro
Frontiers in Multiscale Modeling of Photoreceptor Proteins. Photochemistry and photobiology 97 (2) (2021)
Mick Hornum, Mads W Mulberg, Maria Szomek, Peter Reinholdt, Jonathan R Brewer, Daniel Wüstner, Jacob Kongsted, Poul Nielsen
Substituted 9-Diethylaminobenzo[a]phenoxazin-5-ones (Nile Red Analogues): Synthesis and Photophysical Properties. The Journal of organic chemistry 86 (2) (2020)
Alireza Marefat Khah, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Jacob Kongsted, Christof Hättig
Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials. Journal of chemical theory and computation 16 (3) (2020)
Alireza Marefat Khah, Peter Reinholdt, Patrick Nuernberger, Jacob Kongsted, Christof Hättig
Relaxation Dynamics of the Triazene Compound Berenil in DNA-Minor-Groove Confinement after Photoexcitation. Journal of chemical theory and computation 16 (8) (2020)
Laust Moesgaard, Peter Reinholdt, Daniel Wüstner, Jacob Kongsted
Modeling the Sterol-Binding Domain of Aster-A Provides Insight into Its Multiligand Specificity. Journal of chemical information and modeling 60 (4) (2020)
Laust Moesgaard, Daniel Petersen, Maria Szomek, Peter Reinholdt, Mikael B L Winkler, Kelly May Frain, Peter Müller, Bjørn Panyella Pedersen, Jacob Kongsted, Daniel Wüstner
Mechanistic Insight into Lipid Binding to Yeast Niemann Pick Type C2 Protein. Biochemistry 59 (45) (2020)
Peter Reinholdt, Frederik Kamper Jørgensen, Jacob Kongsted, Jógvan Magnus Haugaard Olsen
Polarizable Density Embedding for Large Biomolecular Systems. Journal of chemical theory and computation 16 (10) (2020)
Christoffer V Heidtmann, Faidra Voukia, Louise N Hansen, Stine H Sørensen, Brian Urlund, Salli Nielsen, Mona Pedersen, Noor Kelawi, Brian N Andersen, Maria Pedersen, Peter Reinholdt, Jacob Kongsted, Carsten Uhd Nielsen, Janne K Klitgaard, Poul Nielsen
Discovery of a Potent Adenine-Benzyltriazolo-Pleuromutilin Conjugate with Pronounced Antibacterial Activity against MRSA. Journal of medicinal chemistry 63 (24) (2020)
Jógvan Magnus Haugaard Olsen, Simen Reine, Olav Vahtras, Erik Rosendahl Kjellgren, Peter Reinholdt, Karen Oda Hjorth Dundas, Xin Li, Janusz Cukras, Magnus Ringholm, Erik Donovan Hedegård, Roberto Di Remigio, Nanna Holmgaard List, Rasmus Faber, Bruno Nunes Cabral Tenorio, Radovan Bast, Thomas Bondo Pedersen, Zilvinas Rinkevicius, Stephan P A Sauer, Kurt V Mikkelsen, Jacob Kongsted, Sonia Coriani, Kenneth Ruud, Trygve Helgaker, Hans Jørgen Aagaard Jensen, Patrick Norman
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. The Journal of chemical physics 152 (21) (2020)
Mette L H Sørensen, Brian C Sanders, L Perry Hicks, Maria H Rasmussen, Andreas L Vishart, Jacob Kongsted, Jay R Winkler, Harry B Gray, Thorsten Hansen
Hole Hopping through Cytochrome P450. The journal of physical chemistry. B 124 (15) (2020)
Cecilie Søderlund Kofod, Salvatore Prioli, Mick Hornum, Jacob Kongsted, Peter Reinholdt
Computational Characterization of Novel Malononitrile Variants of Laurdan with Improved Photophysical Properties for Sensing in Membranes. The journal of physical chemistry. B 124 (43) (2020)
Gaochan Wu, Tong Zhao, Dongwei Kang, Jian Zhang, Yuning Song, Vigneshwaran Namasivayam, Jacob Kongsted, Christophe Pannecouque, Erik De Clercq, Vasanthanathan Poongavanam, Xinyong Liu, Peng Zhan
Overview of Recent Strategic Advances in Medicinal Chemistry. Journal of medicinal chemistry 62 (21) (2019)
Andrea Bonvicini, Peter Reinholdt, Vincent Tognetti, Laurent Joubert, Daniel Wüstner, Jacob Kongsted
Rational design of novel fluorescent analogues of cholesterol: a "step-by-step" computational study. Physical chemistry chemical physics : PCCP 21 (28) (2019)
Maximilian Scheurer, Peter Reinholdt, Erik Rosendahl Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted
CPPE: An Open-Source C++ and Python Library for Polarizable Embedding. Journal of chemical theory and computation 15 (11) (2019)
Salvatore Prioli, Peter Reinholdt, Mick Hornum, Jacob Kongsted
Rational Design of Nile Red Analogs for Sensing in Membranes. The journal of physical chemistry. B 123 (49) (2019)
Peter Reinholdt, Signe Wind, Daniel Wüstner, Jacob Kongsted
Computational Characterization of a Cholesterol-Based Molecular Rotor in Lipid Membranes. The journal of physical chemistry. B 123 (34) (2019)
Maximilian Scheurer, Michael F Herbst, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted
Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems. Journal of chemical theory and computation 14 (9) (2018)
Peter Reinholdt, Morten Steen Nørby, Jacob Kongsted
Modeling of Magnetic Circular Dichroism and UV/Vis Absorption Spectra Using Fluctuating Charges or Polarizable Embedding within a Resonant-Convergent Response Theory Formalism. Journal of chemical theory and computation 14 (12) (2018)
Dalibor Hršak, Jógvan Magnus Haugaard Olsen, Jacob Kongsted
Polarizable Density Embedding Coupled Cluster Method. Journal of chemical theory and computation 14 (3) (2018)
Vigneshwaran Namasivayam, Murugesan Vanangamudi, Victor G Kramer, Sonali Kurup, Peng Zhan, Xinyong Liu, Jacob Kongsted, Siddappa N Byrareddy
The Journey of HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors (NNRTIs) from Lab to Clinic. Journal of medicinal chemistry 62 (10) (2018)
Vasanthanathan Poongavanam, Angela Corona, Casper Steinmann, Luigi Scipione, Nicole Grandi, Fabiana Pandolfi, Roberto Di Santo, Roberta Costi, Francesca Esposito, Enzo Tramontano, Jacob Kongsted
Structure-guided approach identifies a novel class of HIV-1 ribonuclease H inhibitors: binding mode insights through magnesium complexation and site-directed mutagenesis studies. MedChemComm 9 (3) (2018)
Erik Rosendahl Kjellgren, Jógvan Magnus Haugaard Olsen, Jacob Kongsted
Importance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better? Journal of chemical theory and computation 14 (8) (2018)
Claus Nielsen, Morten Steen Nørby, Jacob Kongsted, Ilia A Solov'yov
Absorption Spectra of FAD Embedded in Cryptochromes. The journal of physical chemistry letters 9 (13) (2018)
Dalibor Hršak, Morten Steen Nørby, Sonia Coriani, Jacob Kongsted
One-Photon Absorption Properties from a Hybrid Polarizable Density Embedding/Complex Polarization Propagator Approach for Polarizable Solutions. Journal of chemical theory and computation 14 (4) (2018)
Carles Curutchet, Lorenzo Cupellini, Jacob Kongsted, Stefano Corni, Luca Frediani, Arnfinn Hykkerud Steindal, Ciro A Guido, Giovanni Scalmani, Benedetta Mennucci
Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models. Journal of chemical theory and computation 14 (3) (2018)
Sarah Witzke, Nanna Holmgaard List, Jógvan Magnus Haugaard Olsen, Casper Steinmann, Michael Petersen, Maarten T P Beerepoot, Jacob Kongsted
An averaged polarizable potential for multiscale modeling in phospholipid membranes. Journal of computational chemistry 38 (9) (2017)
Morten Steen Nørby, Jógvan Magnus Haugaard Olsen, Casper Steinmann, Jacob Kongsted
Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach. Journal of chemical theory and computation 13 (9) (2017)
Dalibor Hršak, Jógvan Magnus Haugaard Olsen, Jacob Kongsted
Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model. Journal of computational chemistry 38 (24) (2017)
Peter Reinholdt, Jacob Kongsted, Jógvan Magnus Haugaard Olsen
Polarizable Density Embedding: A Solution to the Electron Spill-Out Problem in Multiscale Modeling. The journal of physical chemistry letters 8 (23) (2017)
Lina J Nåbo, Jógvan Magnus Haugaard Olsen, Todd J Martinez, Jacob Kongsted
The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein. Journal of chemical theory and computation 13 (12) (2017)