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2025	Adapted DFTB3 Repulsive Potentials Reach DFT Accuracy for Hydride Transfer Reactions in Enzymes Journal of Computational Chemistry José Luís Velázquez‐Libera, Rodrigo Recabarren, David Adrian Saez, Carlos Castillo, J. Javier Ruiz‐Pernía, Iñaki Tuñón, Esteban Vöhringer‐Martinez
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
2025	Assessment of Strong-Correlation Corrected Range-Separated Local Hybrid Functionals for Metalloenzyme Reactions Journal of Chemical Theory and Computation Andrew M. M. Kai, Tiffany T. Nguyen, Robin Grotjahn
2025	Computational design of helical artificial metallopeptides: from sequence to activity in Pd-peptide systems Inorganic Chemistry Frontiers Anton V. Domnin, Yaroslav V. Solovev, Denis S. Syrko, Andrey V. Golovin, Robert A. Evarestov, Mikhail V. Polynski
2024	Methods in Enzymology
2023	The Glycine N-Methyltransferase Case Study: Another Challenge for QM-Cluster Models? The Journal of Physical Chemistry B Qianyi Cheng, Nathan J. DeYonker
2023	Benchmarking First-Principles Reaction Equilibrium Composition Prediction Molecules Esteban A. Marques, Stefan De Gendt, Geoffrey Pourtois, Michiel J. van Setten
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
2022	The Essential Role of Water Molecules in the Reaction Mechanism of Protein O‐Fucosyltransferase 2 Angewandte Chemie International Edition Ignacio Sanz‐Martínez, Ana García‐García, Tomás Tejero, Ramón Hurtado‐Guerrero, Pedro Merino
2022	The Essential Role of Water Molecules in the Reaction Mechanism of Protein O‐Fucosyltransferase 2 Angewandte Chemie Ignacio Sanz‐Martínez, Ana García‐García, Tomás Tejero, Ramón Hurtado‐Guerrero, Pedro Merino
2021	The role of first principles simulations in studying (bio)catalytic processes Chem Catalysis Pietro Vidossich, Marco De Vivo
2021	Theoretical and Mechanistic Validation of Global Kinetic Parameters of the Inactivation of GABA Aminotransferase by OV329 and CPP-115 ACS Chemical Biology Pathum M. Weerawarna, Matthew J. Moschitto, Richard B. Silverman
2021	Mechanistic and thermodynamic characterization of oxathiazolones as potent and selective covalent immunoproteasome inhibitors Computational and Structural Biotechnology Journal Levente M. Mihalovits, György G. Ferenczy, György M. Keserű
2021	Catalytic mechanism of the colistin resistance protein MCR-1 Organic & Biomolecular Chemistry Reynier Suardíaz, Emily Lythell, Philip Hinchliffe, Marc van der Kamp, James Spencer, Natalie Fey, Adrian J. Mulholland
2021	Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials The Journal of Physical Chemistry Letters Andrea Rizzi, Paolo Carloni, Michele Parrinello
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	Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector‐based embedding approach Journal of Computational Chemistry Oscar A. Douglas‐Gallardo, Ian Shepherd, Simon J. Bennie, Kara E. Ranaghan, Adrian J. Mulholland, Esteban Vöhringer‐Martinez