A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space von Jensen, Jan H

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Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values von Søndergaard, Chresten R, Olsson, Mats H M, Rostkowski, Michał, Jensen, Jan H

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Very fast prediction and rationalization of pKa values for protein-ligand complexes von Bas, Delphine C., Rogers, David M., Jensen, Jan H.

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Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods von Kromann, Jimmy C., Steinmann, Casper, Jensen, Jan H.

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Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions von Kromann, Jimmy C, Jensen, Jan H, Kruszyk, Monika, Jessing, Mikkel, Jørgensen, Morten

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Prediction of pKa Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods von Jensen, Jan H, Swain, Christopher J, Olsen, Lars

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Graphical analysis of pH-dependent properties of proteins predicted using PROPKA von Rostkowski, Michał, Olsson, Mats H M, Søndergaard, Chresten R, Jensen, Jan H

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Predicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic structure methods von Jensen, Jan H

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pKalculator: A pKa predictor for C–H bonds von Borup, Rasmus M, Ree, Nicolai, Jensen, Jan H

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Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets von Rasmussen, Maria H., Duan, Chenru, Kulik, Heather J., Jensen, Jan H.

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RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions von Ree, Nicolai, Göller, Andreas H., Jensen, Jan H.

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Mapping enzymatic catalysis using the effective fragment molecular orbital method: towards all ab initio biochemistry von Steinmann, Casper, Fedorov, Dmitri G, Jensen, Jan H

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Effective Fragment Molecular Orbital Method: A Merger of the Effective Fragment Potential and Fragment Molecular Orbital Methods von Steinmann, Casper, Fedorov, Dmitri G, Jensen, Jan H

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FragIt: a tool to prepare input files for fragment based quantum chemical calculations von Steinmann, Casper, Ibsen, Mikael W, Hansen, Anne S, Jensen, Jan H

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The effective fragment molecular orbital method for fragments connected by covalent bonds von Steinmann, Casper, Fedorov, Dmitri G, Jensen, Jan H

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Fully Integrated Effective Fragment Molecular Orbital Method von Pruitt, Spencer R, Steinmann, Casper, Jensen, Jan H, Gordon, Mark S

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Prediction of pKa values using the PM6 semiempirical method von Kromann, Jimmy C, Larsen, Frej, Moustafa, Hadeel, Jensen, Jan H

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Discovery of molybdenum based nitrogen fixation catalysts with genetic algorithms von Strandgaard, Magnus, Seumer, Julius, Jensen, Jan H

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PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pK a Predictions von Olsson, Mats H. M, Søndergaard, Chresten R, Rostkowski, Michal, Jensen, Jan H

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The Effective Fragment Potential Method:  A QM-Based MM Approach to Modeling Environmental Effects in Chemistry von Gordon, Mark S, Freitag, Mark A, Bandyopadhyay, Pradipta, Jensen, Jan H, Kairys, Visvaldas, Stevens, Walter J

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