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2025	Multiobjective Evolutionary Strategy for Improving Semiempirical Hamiltonians in the Study of Enzymatic Reactions at the QM/MM Level of Theory Journal of Chemical Theory and Computation José Luís Velázquez-Libera, Rodrigo Recabarren, Esteban Vöhringer-Martinez, Yamisleydi Salgueiro, J. Javier Ruiz-Pernía, Julio Caballero, Iñaki Tuñón
2024	The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case study Physical Chemistry Chemical Physics Donatus A. Agbaglo, Thomas J. Summers, Qianyi Cheng, Nathan J. DeYonker
2024	Biocatalysis in Asymmetric Synthesis Daniel Platero-Rochart, Pedro A. Sánchez-Murcia
2023	Benchmark of general-purpose machine learning-based quantum mechanical method AIQM1 on reaction barrier heights The Journal of Chemical Physics Yuxinxin Chen, Yanchi Ou, Peikun Zheng, Yaohuang Huang, Fuchun Ge, Pavlo O. Dral
2023	Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set Journal of Chemical Theory and Computation Dominique A. Wappett, Lars Goerigk
2023	Barrier Height Prediction by Machine Learning Correction of Semiempirical Calculations The Journal of Physical Chemistry A Xabier García-Andrade, Pablo García Tahoces, Jesús Pérez-Ríos, Emilio Martínez Núñez
2023	Machine learning estimation of reaction energy barriers Computational and Theoretical Chemistry Hongchen Ji, Anita Rágyanszki, René A. Fournier
2023	How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach Journal of Chemical Information and Modeling Fabio Falcioni, Paul L. A. Popelier
2022	Binding Energy Partition of Promising IRAK‐4 Inhibitor (Zimlovisertib) for the Treatment of COVID‐19 Pneumonia ChemPhysChem César A. Zapata‐Acevedo, José Manuel Guevara‐Vela, Paul L. A. Popelier, Tomás Rocha‐Rinza
2022	BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials Journal of Chemical Theory and Computation Viki Kumar Prasad, Zhipeng Pei, Simon Edelmann, Alberto Otero-de-la-Roza, Gino A. DiLabio
2022	Mechanistic Modeling of Monoglyceride Lipase Covalent Modification Elucidates the Role of Leaving Group Expulsion and Discriminates Inhibitors with High and Low Potency Journal of Chemical Information and Modeling Francesca Galvani, Laura Scalvini, Silvia Rivara, Alessio Lodola, Marco Mor
2021	A guide to benchmarking enzymatically catalysed reactions: the importance of accurate reference energies and the chemical environment Theoretical Chemistry Accounts Dominique A. Wappett, Lars Goerigk
2020	DFT‐D4 counterparts of leading meta‐generalized‐gradient approximation and hybrid density functionals for energetics and geometries Journal of Computational Chemistry Asim Najibi, Lars Goerigk
2020	Methods in Molecular Biology Alessio Lodola, Donatella Callegari, Laura Scalvini, Silvia Rivara, Marco Mor
2020	Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations Journal of Chemical Information and Modeling Levente M. Mihalovits, György G. Ferenczy, György M. Keserű
2020	Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes PeerJ Physical Chemistry Jitnapa Sirirak, Narin Lawan, Marc W. Van der Kamp, Jeremy N. Harvey, Adrian J. Mulholland
2019	The maximum occupancy condition for the localized property-optimized orbitals Physical Chemistry Chemical Physics Tymofii Yu. Nikolaienko
2019	Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights The Journal of Physical Chemistry A Dominique A. Wappett, Lars Goerigk
2019	Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases The Journal of Physical Chemistry Letters Zhongyue Yang, Fang Liu, Adam H. Steeves, Heather J. Kulik
2017	An investigation into the applicability of the semiempirical method PM7 for modeling the catalytic mechanism in the enzyme chymotrypsin Journal of Molecular Modeling James J. P. Stewart
2017	Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods The Journal of Chemical Physics Anders S. Christensen, Jimmy C. Kromann, Jan H. Jensen, Qiang Cui
2017	Prediction of pKa Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods The Journal of Physical Chemistry A Jan H. Jensen, Christopher J. Swain, Lars Olsen
2017	Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules Journal of Computational Chemistry Maja Gruden, Ljubica Andjeklović, Akkarapattiakal Kuriappan Jissy, Stepan Stepanović, Matija Zlatar, Qiang Cui, Marcus Elstner
2017	Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions Journal of the American Chemical Society Fahmi Himo