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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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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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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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PHAISTOS: A framework for Markov chain Monte Carlo simulation and inference of protein structure

Journal of computational chemistry, 2013-07, Vol.34 (19), p.1697-1705

2013

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

Angewandte Chemie International Edition, 2023-04, Vol.62 (18), p.e202218565-n/a

International ed. in English, 2023

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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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Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation

Journal of computational chemistry, 2004-09, Vol.25 (12), p.1449-1462

2004

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The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)

Journal of computational chemistry, 2006-06, Vol.27 (8), p.976-985

2006

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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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Protein-protein binding is often associated with changes in protonation state

Proteins, structure, function, and bioinformatics, 2008-04, Vol.71 (1), p.81-91

2008

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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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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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General atomic and molecular electronic structure system

Journal of computational chemistry, 1993-11, Vol.14 (11), p.1347-1363

1993

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Short strong hydrogen bonds in proteins: a case study of rhamnogalacturonan acetylesterase

Acta crystallographica. Section D, Biological crystallography., 2008-08, Vol.64 (8), p.851-863

2008

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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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Very fast empirical prediction and rationalization of protein pK a values

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

2005

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Hydrogen bonding is the prime determinant of carboxyl pKa values at the N-termini of α-helices

Proteins, structure, function, and bioinformatics, 2006-05, Vol.63 (3), p.621-635

2006

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Intraprotein electrostatics derived from first principles: Divide-and-conquer approaches for QM/MM calculations

Journal of computational chemistry, 2003-12, Vol.24 (16), p.1971-1979

2003

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ChemInform Abstract: Predicting Accurate Absolute Binding Energies in Aqueous Solution: Thermodynamic Considerations for Electronic Structure Methods

ChemInform, 2015-06, Vol.46 (26), p.no-no

Jensen, Jan H.

2015

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The determinants of carboxyl pK a values in turkey ovomucoid third domain

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

2004

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PHAISTOS: A framework for Markov chain Monte Carlo simulation and inference of protein structure

Journal of computational chemistry, 2013-07, Vol.13 (19), p.1697

2013

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Very fast prediction and rationalization of p K a values for protein–ligand complexes

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

2008

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Determinants of cysteine pK a 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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Very fast empirical prediction and rationalization of protein pK sub(a) values

Proteins, structure, function, and bioinformatics, 2005-01, Vol.61 (4), p.704-721

2005

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Hydrogen bonding is the prime determinant of carboxyl p K a values at the N‐termini of α‐helices

Proteins, structure, function, and bioinformatics, 2006-05, Vol.63 (3), p.621-635

2006

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

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

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

PHAISTOS: A framework for Markov chain Monte Carlo simulation and inference of protein structure

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

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

Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation

The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)

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

Protein-protein binding is often associated with changes in protonation state

The determinants of carboxyl pKa values in turkey ovomucoid third domain

Very fast empirical prediction and rationalization of protein pKa values

General atomic and molecular electronic structure system

Short strong hydrogen bonds in proteins: a case study of rhamnogalacturonan acetylesterase

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

Very fast empirical prediction and rationalization of protein pK a values

Hydrogen bonding is the prime determinant of carboxyl pKa values at the N-termini of α-helices

Intraprotein electrostatics derived from first principles: Divide-and-conquer approaches for QM/MM calculations

ChemInform Abstract: Predicting Accurate Absolute Binding Energies in Aqueous Solution: Thermodynamic Considerations for Electronic Structure Methods

The determinants of carboxyl pK a values in turkey ovomucoid third domain

PHAISTOS: A framework for Markov chain Monte Carlo simulation and inference of protein structure

Very fast prediction and rationalization of p K a values for protein–ligand complexes

Determinants of cysteine pK a values in creatine kinase and α1‐antitrypsin

Very fast empirical prediction and rationalization of protein pK sub(a) values

Hydrogen bonding is the prime determinant of carboxyl p K a values at the N‐termini of α‐helices

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