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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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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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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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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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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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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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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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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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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 computational methodology to screen activities of enzyme variants

PloS one, 2012-12, Vol.7 (12), p.e49849-e49849

2012

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A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H

PeerJ (San Francisco, CA), 2014-06, Vol.2, p.e449-e449

2014

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Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

PloS one, 2013-07, Vol.8 (7), p.e67725-e67725

2013

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Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method

PloS one, 2014-02, Vol.9 (2), p.e88800-e88800

2014

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Towards a barrier height benchmark set for biologically relevant systems

PeerJ (San Francisco, CA), 2016-05, Vol.4, p.e1994-e1994, Article e1994

2016

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BioFET-SIM web interface: implementation and two applications

PloS one, 2012-10, Vol.7 (10), p.e45379

2012

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Predicting and rationalizing the effect of surface charge distribution and orientation on nano-wire based FET bio-sensors

Nanoscale, 2011-01, Vol.3 (9), p.3635-3640

2011

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Random versus Systematic Errors in Reaction Enthalpies Computed Using Semiempirical and Minimal Basis Set Methods

ACS omega, 2018-04, Vol.3 (4), p.4372-4377

2018

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ProCS15: a DFT-based chemical shift predictor for backbone and Cβ atoms in proteins

PeerJ (San Francisco, CA), 2015-10, Vol.3, p.e1344-e1344, Article e1344

2015

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Bayesian inference of protein structure from chemical shift data

PeerJ (San Francisco, CA), 2015-03, Vol.3, p.e861-e861

2015

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Effect of mutations on the thermostability of Aspergillus aculeatus β-1,4-galactanase

Computational and structural biotechnology journal, 2015-01, Vol.13 (C), p.256-264

2015

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

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

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

RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions

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

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

Discovery of molybdenum based nitrogen fixation catalysts with genetic algorithms

Prediction of pKa values using the PM6 semiempirical method

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

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

A computational methodology to screen activities of enzyme variants

A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H

Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method

Towards a barrier height benchmark set for biologically relevant systems

BioFET-SIM web interface: implementation and two applications

Predicting and rationalizing the effect of surface charge distribution and orientation on nano-wire based FET bio-sensors

Random versus Systematic Errors in Reaction Enthalpies Computed Using Semiempirical and Minimal Basis Set Methods

ProCS15: a DFT-based chemical shift predictor for backbone and Cβ atoms in proteins

Bayesian inference of protein structure from chemical shift data

Effect of mutations on the thermostability of Aspergillus aculeatus β-1,4-galactanase

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