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H

Holger Kruse

pending.ai

30H指数
147论文数
7.1K被引数
收录论文 32
发表时间
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AQuaRef: machine learning accelerated quantum refinement of protein structuresAQuaRef：机器学习加速的蛋白质结构量子精修
errNature Communications
IF15.7
err2025-10-17
err0
errOAAI
errRoman Zubatyuk; Malgorzata Biczysko; Kavindri Ranasinghe; Nigel W. Moriarty; Hatice Gokcan; Holger Kruse; Billy K. Poon; Paul D. Adams; Mark P. Waller; Adrian E. Roitberg; Olexandr Isayev; Pavel V. Afonine
err分享
err收藏
Structural and dynamic effects of pseudouridine modifications on noncanonical interactions in RNA
errRNA
IF5
err2023-03-03
err5
errOAAI
errVoegele, Jennifer; Duchardt-Ferner, Elke; Kruse, Holger; Zhang, Zhengyue; Sponer, Jiri; Krepl, Miroslav; Woehnert, Jens
err分享
err收藏
Multiscale Modeling of Phosphatemiddotmiddotmiddotπ Contacts in RNA U-Turns Exposes Differences between Quantum-Chemical and AMBER Force Field Descriptions
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-12-01
err1
PREAI
errMrazikova, Klaudia; Kruse, Holger; Mlynsky, Vojtech; Auffinger, Pascal; Sponer, Jiri
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Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs量子化学通用驱动程序和数据库 (QCDB) 和量子化学引擎 (QCEngine): 计算化学程序之间的自动化和互操作性
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-11-22
err29
errOAAI
errSmith, Daniel G. A.; Lolinco, Annabelle T.; Glick, Zachary L.; Lee, Jiyoung; Alenaizan, Asem; Barnes, Taylor A.; Borca, Carlos H.; Di Remigio, Roberto; Dotson, David L.; Ehlert, Sebastian; Heide, Alexander G.; Herbst, Michael F.; Hermann, Jan; Hicks, Colton B.; Horton, Joshua T.; Hurtado, Adrian G.; Kraus, Peter; Kruse, Holger; Lee, Sebastian J. R.; Misiewicz, Jonathon P.; Naden, Levi N.; Ramezanghorbani, Farhad; Scheurer, Maximilian; Schriber, Jeffrey B.; Simmonett, Andrew C.; Steinmetzer, Johannes; Wagner, Jeffrey R.; Ward, Logan; Welborn, Matthew; Altarawy, Doaa; Anwar, Jamshed; Chodera, John D.; Dreuw, Andreas; Kulik, Heather J.; Liu, Fang; Martinez, Todd J.; Matthews, Devin A.; Schaefer, Henry F., III; Sponer, Jiri; Turney, Justin M.; Wang, Lee-Ping; De Silva, Nuwan; King, Rollin A.; Stanton, John F.; Gordon, Mark S.; Windus, Theresa L.; Sherrill, C. David; Burns, Lori A.
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Short-Range Imbalances in the AMBER Lennard-Jones Potential for (Deoxy)Ribose•••Nucleobase Lone-Pair•••π Contacts in Nucleic Acids
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2021-11-05
err5
errOAAI
errMrazikova, Klaudia; Sponer, Jiri; Mlynsky, Vojtech; Auffinger, Pascal; Kruse, Holger
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2,6-diaminopurine promotes repair of DNA lesions under prebiotic conditions
errNATURE COMMUNICATIONS
IF15.7
err2021-05-21
err25
errOAAI
errSzabla, Rafal; Zdrowowicz, Magdalena; Spisz, Paulina; Green, Nicholas J.; Stadlbauer, Petr; Kruse, Holger; Sponer, Jiri; Rak, Janusz
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UUCG RNA Tetraloop as a Formidable Force-Field Challenge for MD Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-11-20
err34
PREAI
errMrazikova, Klaudia; Mlynsky, Vojtech; Kuhrova, Petra; Pokorna, Pavlina; Kruse, Holger; Krepl, Miroslav; Otyepka, Michal; Bans, Pavel; Sponer, Jiri
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Short but Weak: The Z-DNA Lone-Pair•••π Conundrum Challenges Standard Carbon Van der Waals Radii
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2020-07-15
err20
errOAAI
errKruse, Holger; Mrazikova, Klaudia; D'Ascenzo, Luigi; Sponer, Jiri; Auffinger, Pascal
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The challenging equilibrium structure of HSSH: Another success of the rotational spectroscopy/quantum chemistry synergismHSSH的具有挑战性的平衡结构: 旋转光谱/量子化学协同作用的另一个成功
errJOURNAL OF MOLECULAR STRUCTURE
IF4.7
err2020-07-01
err15
errOAAI
errYe, Hexu; Mendolicchio, Marco; Kruse, Holger; Puzzarini, Cristina; Biczysko, Malgorzata; Barone, Vincenzo
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Surprisingly broad applicability of the cc-pVnZ-F12 basis set for ground and excited states
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-06-03
err11
PREAI
errKruse, Holger; Szabla, Rafal; Sponer, Jiri
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PSI4 1.4: Open-source software for high-throughput quantum chemistryPSI4 1.4: 高通量量子化学的开源软件
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-05-13
err684
errOAAI
errSmith, Daniel G. A.; Burns, Lori A.; Simmonett, Andrew C.; Parrish, Robert M.; Schieber, Matthew C.; Galvelis, Raimondas; Kraus, Peter; Kruse, Holger; Di Remigio, Roberto; Alenaizan, Asem; James, Andrew M.; Lehtola, Susi; Misiewicz, Jonathon P.; Scheurer, Maximilian; Shaw, Robert A.; Schriber, Jeffrey B.; Xie, Yi; Glick, Zachary L.; Sirianni, Dominic A.; O'Brien, Joseph Senan; Waldrop, Jonathan M.; Kumar, Ashutosh; Hohenstein, Edward G.; Pritchard, Benjamin P.; Brooks, Bernard R.; Schaefer, Henry F., III; Sokolov, Alexander Yu.; Patkowski, Konrad; DePrince, A. Eugene, III; Bozkaya, Ugur; King, Rollin A.; Evangelista, Francesco A.; Turney, Justin M.; Crawford, T. Daniel; Sherrill, C. David
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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探索性质并预测氢键的强度: 对称适应微扰理论的分子内原子描述符，结合能和能量成分之间的相关性分析
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2019-09-13
err1.0K
PREAI
errEmamian, Saeedreza; Lu, Tian; Kruse, Holger; Emamian, Hamidreza
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Coliiment on Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2019-08-19
err10
PREAI
errKruse, Holger; Sponer, Jiri; Auffinger, Pascal
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Investigations of Stacked DNA Base-Pair Steps: Highly Accurate Stacking Interaction Energies, Energy Decomposition, and Many-Body Stacking Effects
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2018-11-29
err53
PREAI
errKruse, Holger; Banas, Pavel; Sponer, Jiri
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QM/MM Calculations on Protein-RNA Complexes: Understanding Limitations of Classical MD Simulations and Search for Reliable Cost-Effective QM Methods
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2018-09-10
err32
PREAI
errPokorna, Pavlina; Kruse, Holger; Krepl, Miroslav; Sponer, Jiri
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An intricate balance of hydrogen bonding, ion atmosphere and dynamics facilitates a seamless uracil to cytosine substitution in the U-turn of the neomycin-sensing riboswitch
errNUCLEIC ACIDS RESEARCH
IF13.1
err2018-06-09
err26
errOAAI
errKrepl, Miroslav; Voegele, Jennifer; Kruse, Holger; Duchardt-Ferner, Elke; Woehnert, Jens; Sponer, Jiri
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Sequential electron transfer governs the UV-induced self-repair of DNA photolesions顺序电子转移控制紫外线诱导的DNA光致发光的自我修复
errCHEMICAL SCIENCE
IF7.4
err2018-01-01
err28
errOAAI
errSzabla, Rafal; Kruse, Holger; Stadlbauer, Petr; Sponer, Jiri; Sobolewski, Andrzej L.
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MD and QM/MM Study of the Quaternary HutP Homohexamer Complex with mRNA, L-Histidine Ligand, and Mg2+
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2017-11-01
err20
PREAI
errPokorna, Pavlina; Krepl, Miroslav; Kruse, Holger; Sponer, Jiri
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Derivation of Reliable Geometries in QM Calculations of DNA Structures: Explicit Solvent QM/MM and Restrained Implicit Solvent QM Optimizations of G-Quadruplexes
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2016-03-08
err22
PREAI
errGkionis, Konstantinos; Kruse, Holger; Sponer, Jiri
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Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2015-09-15
err93
PREAI
errKruse, Holger; Mladek, Arnost; Gkionis, Konstantinos; Hansen, Andreas; Grimme, Stefan; Sponer, Jiri
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研究方向

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