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

Chemical science (Cambridge), 2019-03, Vol.10 (12), p.3567-3572

Jensen, Jan H

2019

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Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values

Journal of chemical theory and computation, 2011-07, Vol.7 (7), p.2284-2295

2011

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Very fast prediction and rationalization of pKa values for protein-ligand complexes

Proteins, structure, function, and bioinformatics, 2008-11, Vol.73 (3), p.765-783

2008

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Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods

The Journal of chemical physics, 2018-09, Vol.149 (10), p.104102-104102

2018

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Prediction of pKa Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-01, Vol.121 (3), p.699-707

2017

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Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions

Chemical science (Cambridge), 2018, Vol.9 (3), p.660-665

2018

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Graphical analysis of pH-dependent properties of proteins predicted using PROPKA

BMC structural biology, 2011-01, Vol.11 (1), p.6-6, Article 6

2011

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pKalculator: A pKa predictor for C–H bonds

Beilstein journal of organic chemistry, 2024-07, Vol.20 (1), p.1614-1622

2024

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Predicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic structure methods

Physical chemistry chemical physics : PCCP, 2015-05, Vol.17 (19), p.12441-12451

Jensen, Jan H

2015

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RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions

Journal of cheminformatics, 2021-02, Vol.13 (1), p.10-10, Article 10

2021

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Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets

Journal of cheminformatics, 2023-12, Vol.15 (1), p.121-121, Article 121

2023

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Mapping enzymatic catalysis using the effective fragment molecular orbital method: towards all ab initio biochemistry

PloS one, 2013-04, Vol.8 (4), p.e60602-e60602

2013

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Effective Fragment Molecular Orbital Method: A Merger of the Effective Fragment Potential and Fragment Molecular Orbital Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-08, Vol.114 (33), p.8705-8712

2010

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FragIt: a tool to prepare input files for fragment based quantum chemical calculations

PloS one, 2012-09, Vol.7 (9), p.e44480-e44480

2012

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The effective fragment molecular orbital method for fragments connected by covalent bonds

PloS one, 2012-07, Vol.7 (7), p.e41117-e41117

2012

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Fully Integrated Effective Fragment Molecular Orbital Method

Journal of chemical theory and computation, 2013-05, Vol.9 (5), p.2235-2249

2013

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Discovery of molybdenum based nitrogen fixation catalysts with genetic algorithms

Chemical science (Cambridge), 2024-07, Vol.15 (27), p.1638-165

2024

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Prediction of pKa values using the PM6 semiempirical method

PeerJ (San Francisco, CA), 2016-08, Vol.4, p.e2335-e2335, Article e2335

2016

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PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pK a Predictions

Journal of chemical theory and computation, 2011-02, Vol.7 (2), p.525-537

2011

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In silico prediction of mutant HIV-1 proteases cleaving a target sequence

PloS one, 2014-05, Vol.9 (5), p.e95833-e95833

2014

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The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-01, Vol.105 (2), p.293-307

2001

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Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation

Journal of computational chemistry, 2010-03, Vol.31 (4), p.778-790

2010

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Determinants of the Relative Reduction Potentials of Type-1 Copper Sites in Proteins

Journal of the American Chemical Society, 2004-06, Vol.126 (25), p.8010-8019

2004

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Toward De Novo Catalyst Discovery: Fast Identification of New Catalyst Candidates for Alcohol‐Mediated Morita–Baylis–Hillman Reactions

Angewandte Chemie International Edition, 2023-12, Vol.62 (49), p.e202310580-n/a

International ed. in English, 2023

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Protein structure validation and refinement using amide proton chemical shifts derived from quantum mechanics

PloS one, 2013-12, Vol.8 (12), p.e84123-e84123

2013

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

Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values

Very fast prediction and rationalization of pKa values for protein-ligand complexes

Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods

Prediction of pKa Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods

Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions

Graphical analysis of pH-dependent properties of proteins predicted using PROPKA

pKalculator: A pKa predictor for C–H bonds

Predicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic structure methods

RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions

Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets

Mapping enzymatic catalysis using the effective fragment molecular orbital method: towards all ab initio biochemistry

Effective Fragment Molecular Orbital Method: A Merger of the Effective Fragment Potential and Fragment Molecular Orbital Methods

FragIt: a tool to prepare input files for fragment based quantum chemical calculations

The effective fragment molecular orbital method for fragments connected by covalent bonds

Fully Integrated Effective Fragment Molecular Orbital Method

Discovery of molybdenum based nitrogen fixation catalysts with genetic algorithms

Prediction of pKa values using the PM6 semiempirical method

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pK a Predictions

In silico prediction of mutant HIV-1 proteases cleaving a target sequence

The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry

Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation

Determinants of the Relative Reduction Potentials of Type-1 Copper Sites in Proteins

Toward De Novo Catalyst Discovery: Fast Identification of New Catalyst Candidates for Alcohol‐Mediated Morita–Baylis–Hillman Reactions

Protein structure validation and refinement using amide proton chemical shifts derived from quantum mechanics

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