Holger Kruse

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2022
Publications (10 Years): 18

Top Topics

Molecular Dynamics Simulations

Electron Transfer

Top Venues

Journal of chemical theory and computation

Journal of chemical information and modeling

Acta crystallographica. Section D, Structural biology

The Journal of chemical physics

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

Publications

Klaudia Mrazikova, Holger Kruse, Vojtěch Mlýnský, Pascal Auffinger, Jiřı Šponer
Multiscale Modeling of Phosphate···π Contacts in RNA U-Turns Exposes Differences between Quantum-Chemical and AMBER Force Field Descriptions. Journal of chemical information and modeling (2022)
Daniel G A Smith, Annabelle T Lolinco, Zachary L Glick, Jiyoung Lee, Asem Alenaizan, Taylor A Barnes, Carlos H Borca, Roberto Di Remigio, David L Dotson, Sebastian Ehlert, Alexander G Heide, Michael F Herbst, Jan Hermann, Colton B Hicks, Joshua T Horton, Adrian G Hurtado, Peter Kraus, Holger Kruse, Sebastian J R Lee, Jonathon P Misiewicz, Levi N Naden, Farhad Ramezanghorbani, Maximilian Scheurer, Jeffrey B Schriber, Andrew C Simmonett, Johannes Steinmetzer, Jeffrey R Wagner, Logan Ward, Matthew Welborn, Doaa Altarawy, Jamshed Anwar, John D Chodera, Andreas Dreuw, Heather J Kulik, Fang Liu, Todd J Martinez, Devin A Matthews, Henry F Schaefer, Jiřı Šponer, Justin M Turney, Lee-Ping Wang, Nuwan De Silva, Rollin A King, John F Stanton, Mark S Gordon, Theresa L Windus, C David Sherrill, Lori A Burns
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. The Journal of chemical physics 155 (20) (2021)
Zhengyue Zhang, Jennifer Vögele, Klaudia Mráziková, Holger Kruse, Xiaohui Cang, Jens Wöhnert, Miroslav Krepl, Jiřı Šponer
Phosphorothioate Substitutions in RNA Structure Studied by Molecular Dynamics Simulations, QM/MM Calculations, and NMR Experiments. The journal of physical chemistry. B 125 (3) (2021)
Klaudia Mrazikova, Jiřı Šponer, Vojtěch Mlýnský, Pascal Auffinger, Holger Kruse
Short-Range Imbalances in the AMBER Lennard-Jones Potential for (Deoxy)Ribose···Nucleobase Lone-Pair···π Contacts in Nucleic Acids. Journal of chemical information and modeling 61 (11) (2021)
Rafał Szabla, Magdalena Zdrowowicz, Paulina Spisz, Nicholas J Green, Petr Stadlbauer, Holger Kruse, Jiřı Šponer, Janusz Rak
2,6-diaminopurine promotes repair of DNA lesions under prebiotic conditions. Nature communications 12 (1) (2021)
Klaudia Mráziková, Vojtěch Mlýnský, Petra Kührová, Pavlína Pokorná, Holger Kruse, Miroslav Krepl, Michal Otyepka, Pavel Banáš, Jiřı Šponer
UUCG RNA Tetraloop as a Formidable Force-Field Challenge for MD Simulations. Journal of chemical theory and computation 16 (12) (2020)
Daniel G A Smith, Lori A Burns, Andrew C Simmonett, Robert M Parrish, Matthew C Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew M James, Susi Lehtola, Jonathon P Misiewicz, Maximilian Scheurer, Robert A Shaw, Jeffrey B Schriber, Yi Xie, Zachary L Glick, Dominic A Sirianni, Joseph Senan O'Brien, Jonathan M Waldrop, Ashutosh Kumar, Edward G Hohenstein, Benjamin P Pritchard, Bernard R Brooks, Henry F Schaefer, Alexander Yu Sokolov, Konrad Patkowski, A Eugene DePrince Iii, Uğur Bozkaya, Rollin A King, Francesco A Evangelista, Justin M Turney, T Daniel Crawford, C David Sherrill
Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of chemical physics 152 (18) (2020)
Lum Wang, Holger Kruse, Oleg V Sobolev, Nigel W Moriarty, Mark P Waller, Pavel V Afonine, Malgorzata Biczysko
Real-space quantum-based refinement for cryo-EM: Q|R#3. Acta crystallographica. Section D, Structural biology 76 (Pt 12) (2020)
Min Zheng, Malgorzata Biczysko, Yanting Xu, Nigel W Moriarty, Holger Kruse, Alexandre Urzhumtsev, Mark P Waller, Pavel V Afonine
Including crystallographic symmetry in quantum-based refinement: Q|R#2. Acta crystallographica. Section D, Structural biology 76 (Pt 1) (2020)
Holger Kruse, Klaudia Mrazikova, Luigi D'Ascenzo, Jiřı Šponer, Pascal Auffinger
Short but Weak: The Z-DNA Lone-Pair⋅⋅⋅π Conundrum Challenges Standard Carbon Van der Waals Radii. Angewandte Chemie (International ed. in English) 59 (38) (2020)
Saeedreza Emamian, Tian Lu, Holger Kruse, Hamidreza Emamian
Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms-in-Molecules Descriptors, Binding Energies, and Energy Components of Symmetry-Adapted Perturbation Theory. Journal of computational chemistry 40 (32) (2019)
Holger Kruse, Jiřı Šponer, Pascal Auffinger
Comment on "Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis". Journal of chemical information and modeling 59 (9) (2019)
Holger Kruse, Jiřı Šponer
Revisiting the Potential Energy Surface of the Stacked Cytosine Dimer: FNO-CCSD(T) Interaction Energies, SAPT Decompositions, and Benchmarking. The journal of physical chemistry. A 123 (42) (2019)
Holger Kruse, Pavel Banáš, Jiřı Šponer
Investigations of Stacked DNA Base-Pair Steps: Highly Accurate Stacking Interaction Energies, Energy Decomposition, and Many-Body Stacking Effects. Journal of chemical theory and computation 15 (1) (2018)
Rafał Szabla, Holger Kruse, Petr Stadlbauer, Jiřı Šponer, Andrzej L Sobolewski
Sequential electron transfer governs the UV-induced self-repair of DNA photolesions. Chemical science 9 (12) (2018)
Pavlína Pokorná, Holger Kruse, Miroslav Krepl, Jiřı Šponer
QM/MM Calculations on Protein-RNA Complexes: Understanding Limitations of Classical MD Simulations and Search for Reliable Cost-Effective QM Methods. Journal of chemical theory and computation 14 (10) (2018)
Rafał Szabla, Holger Kruse, Jiří Šponer, Robert W Góra
Water-chromophore electron transfer determines the photochemistry of cytosine and cytidine. Physical chemistry chemical physics : PCCP 19 (27) (2017)
Pavlína Pokorná, Miroslav Krepl, Holger Kruse, Jiří Šponer
MD and QM/MM Study of the Quaternary HutP Homohexamer Complex with mRNA, l-Histidine Ligand, and Mg2. Journal of chemical theory and computation 13 (11) (2017)