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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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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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FTIR Spectroscopy Combined with Isotope Labeling and Quantum Chemical Calculations to Investigate Adsorbed Bicarbonate Formation Following Reaction of Carbon Dioxide with Surface Hydroxyl Groups on Fe2O3 and Al2O3

The journal of physical chemistry. B, 2006-06, Vol.110 (24), p.12005-12016

2006

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

Angewandte Chemie, 2023-12, Vol.135 (49), p.n/a

2023

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Using a genetic algorithm to find molecules with good docking scores

PeerJ physical chemistry, 2021-05, Vol.3, p.e18, Article e18

2021

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Fast and automated identification of reactions with low barriers using meta-MD simulations

PeerJ physical chemistry, 2022-03, Vol.4, p.e22, Article e22

2022

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pICalculax: Improved Prediction of Isoelectric Point for Modified Peptides

Journal of chemical information and modeling, 2017-08, Vol.57 (8), p.1723-1727

2017

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Genetic algorithm-based re-optimization of the Schrock catalyst for dinitrogen fixation

PeerJ physical chemistry, 2023-12, Vol.5, p.e30, Article e30

2023

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Computational Evolution Of New Catalysts For The Morita–Baylis–Hillman Reaction

Angewandte Chemie, 2023-04, Vol.135 (18), p.n/a

2023

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Fast and automatic estimation of transition state structures using tight binding quantum chemical calculations

PeerJ physical chemistry, 2020-09, Vol.2, p.e15, Article e15

2020

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Chemical space exploration: how genetic algorithms find the needle in the haystack

PeerJ physical chemistry, 2020-07, Vol.2, p.e11, Article e11

2020

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The determinants of carboxyl pKa values in turkey ovomucoid third domain

Proteins, structure, function, and bioinformatics, 2004-05, Vol.55 (3), p.689-704

2004

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High throughput virtual screening of 230 billion molecular solar heat battery candidates

PeerJ physical chemistry, 2021-02, Vol.3, p.e16, Article e16

2021

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Very fast empirical prediction and rationalization of protein pKa values

Proteins, structure, function, and bioinformatics, 2005-12, Vol.61 (4), p.704-721

2005

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Quantifying signal changes in nano-wire based biosensors

Nanoscale, 2011, Vol.3 (2), p.706-717

2011

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A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical spaceElectronic supplementary information (ESI) available: The codes used in this study can be found on GitHub: github.com/jensengroup/GB-GA/tree/v0.0 and github.com/jensengroup/GB-GM/tree/v0.0. See DOI: 10.1039/c8sc05372c

Jensen, Jan H

2019-03

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Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of p K a Values

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

2011

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A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space† †Electronic supplementary information (ESI) available: The codes used in this study can be found on GitHub: github.com/jensengroup/GB-GA/tree/v0.0 and github.com/jensengroup/GB-GM/tree/v0.0. See DOI: 10.1039/c8sc05372c

Chemical science (Cambridge), 2019-02, Vol.10 (12), p.3567-3572

Jensen, Jan H.

2019

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

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

2011

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Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions

Annual Reports in Computational Chemistry, 2007, Vol.3, p.177-193

2007

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Prediction and Rationalization of Protein pKa Values Using QM and QM/MM Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-08, Vol.109 (30), p.6634-6643

2005

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Chemically accurate protein structures: validation of protein NMR structures by comparison of measured and predicted pKa values

Journal of biomolecular NMR, 2006-05, Vol.35 (1), p.39-51

2006

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Determinants of cysteine pKa values in creatine kinase and α1-antitrypsin

Proteins, structure, function, and bioinformatics, 2004-12, Vol.57 (4), p.799-803

2004

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Sugar Folding: A Novel Structural Prediction Tool for Oligosaccharides and Polysaccharides 2

Journal of chemical theory and computation, 2007-07, Vol.3 (4), p.1629-1643

2007

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pKalculator: A p K a predictor for C–H bonds

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

2024

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

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

FTIR Spectroscopy Combined with Isotope Labeling and Quantum Chemical Calculations to Investigate Adsorbed Bicarbonate Formation Following Reaction of Carbon Dioxide with Surface Hydroxyl Groups on Fe2O3 and Al2O3

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

Using a genetic algorithm to find molecules with good docking scores

Fast and automated identification of reactions with low barriers using meta-MD simulations

pICalculax: Improved Prediction of Isoelectric Point for Modified Peptides

Genetic algorithm-based re-optimization of the Schrock catalyst for dinitrogen fixation

Computational Evolution Of New Catalysts For The Morita–Baylis–Hillman Reaction

Fast and automatic estimation of transition state structures using tight binding quantum chemical calculations

Chemical space exploration: how genetic algorithms find the needle in the haystack

The determinants of carboxyl pKa values in turkey ovomucoid third domain

High throughput virtual screening of 230 billion molecular solar heat battery candidates

Very fast empirical prediction and rationalization of protein pKa values

Quantifying signal changes in nano-wire based biosensors

Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of p K a Values

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

Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions

Prediction and Rationalization of Protein pKa Values Using QM and QM/MM Methods

Chemically accurate protein structures: validation of protein NMR structures by comparison of measured and predicted pKa values

Determinants of cysteine pKa values in creatine kinase and α1-antitrypsin

Sugar Folding: A Novel Structural Prediction Tool for Oligosaccharides and Polysaccharides 2

pKalculator: A p K a predictor for C–H bonds

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