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3,4-Dihydropyrimidin-2(1 H )-ones as Antagonists of the Human A 2B Adenosine Receptor: Optimization, Structure-Activity Relationship Studies, and Enantiospecific Recognition

Journal of medicinal chemistry, 2021-01, Vol.64 (1), p.458-480

2021

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Absolute and Relative Entropies from Computer Simulation with Applications to Ligand Binding

The journal of physical chemistry. B, 2005-04, Vol.109 (13), p.6448-6456

2005

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Analysis of Electrostatic Potential Truncation Schemes in Simulations of Polar Solvents

The journal of physical chemistry. B, 1998-05, Vol.102 (19), p.3837-3840

1998

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Analysis of Predictions for the Catalytic Mechanism of Ribosomal Peptidyl Transfer

Biochemistry (Easton), 2006-06, Vol.45 (23), p.7049-7056

2006

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Aryl Sulfonamide Inhibitors of Insulin-Regulated Aminopeptidase Enhance Spine Density in Primary Hippocampal Neuron Cultures

ACS chemical neuroscience, 2016-10, Vol.7 (10), p.1383-1392

2016

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Aspects of model building applied to the C-terminal domain of the l12 protein from chloroplast ribosomes: A molecular dynamics study

Biochemical and biophysical research communications, 1987-11, Vol.148 (3), p.954-961

1987

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Binding affinity prediction with different force fields: Examination of the linear interaction energy method

Journal of computational chemistry, 2004-07, Vol.25 (10), p.1242-1254

2004

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Binding to and Inhibition of Insulin-Regulated Aminopeptidase by Macrocyclic Disulfides Enhances Spine Density

Molecular pharmacology, 2016-04, Vol.89 (4), p.413-424

2016

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Calculation of absolute binding free energies for charged ligands and effects of long-range electrostatic interactions

Journal of computational chemistry, 1996-11, Vol.17 (14), p.1587-1597

Qvist, Johan

1996

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Calculation of ligand binding free energies from molecular dynamics simulations

International journal of quantum chemistry, 1998, Vol.69 (1), p.77-88

1998

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Calculations of free energy profiles for the staphylococcal nuclease catalyzed reaction

Biochemistry (Easton), 1989-05, Vol.28 (11), p.4680-4689

1989

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Catalytic Adaptation of Psychrophilic Elastase

Biochemistry (Easton), 2018-05, Vol.57 (20), p.2984-2993

2018

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The catalytic mechanism of protein tyrosine phosphatases revisited

FEBS Letters, 2001-06, Vol.498 (2), p.208-213

2001

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The Catalytic Power of Ketosteroid Isomerase Investigated by Computer Simulation

Biochemistry (Easton), 2002-12, Vol.41 (52), p.15728-15735

2002

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The Catalytic Power of Ketosteroid Isomerase Investigated by Computer Simulation

Biochemistry (Easton), 2003-02, Vol.42 (7), p.2258-2258

2003

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Comment to Daura, X., et al., Proteins 25:89-103, 1996

Proteins, structure, function, and bioinformatics, 1997-06, Vol.28 (2), p.143-143

Aqvist, J

1997

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Comments on models for electrostatic effects in proteins

Protein engineering, 1992-07, Vol.5 (5), p.469-470

Aqvist, J

1992

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A comparative study of the structures of bovine and ovine pancreatic ribonucleases

The Journal of biological chemistry, 1959-05, Vol.234 (5), p.1118-1123

1959

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Computation of affinity and selectivity: binding of 2,4-diaminopteridine and 2,4-diaminoquinazoline inhibitors to dihydrofolate reductases

Journal of computer-aided molecular design, 1998-03, Vol.12 (2), p.119-131

1998

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Computational analysis of binding of P1 variants to trypsin

Protein science, 2001-08, Vol.10 (8), p.1584-1595

2001

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Computational and NMR study of quaternary ammonium ion conformations in solution

Physical chemistry chemical physics : PCCP, 2002-01, Vol.4 (19), p.4640-4647

2002

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Computational approaches to biochemical reactivity

1, 1997

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Computational design of the temperature optimum of an enzyme reaction

Science advances, 2023-06, Vol.9 (26), p.eadi0963-eadi0963

2023

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Computational inhibitor design against malaria plasmepsins

Cellular and molecular life sciences : CMLS, 2007-09, Vol.64 (17), p.2285-2305

2007

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3,4-Dihydropyrimidin-2(1 H )-ones as Antagonists of the Human A 2B Adenosine Receptor: Optimization, Structure-Activity Relationship Studies, and Enantiospecific Recognition

3,4-Dihydropyrimidin-2(1H)-ones as Antagonists of the Human A2B Adenosine Receptor: Optimization, Structure-Activity Relationship Studies, and Enantiospecific Recognition

Absolute and Relative Entropies from Computer Simulation with Applications to Ligand Binding

Analysis of Electrostatic Potential Truncation Schemes in Simulations of Polar Solvents

Analysis of Predictions for the Catalytic Mechanism of Ribosomal Peptidyl Transfer

Aryl Sulfonamide Inhibitors of Insulin-Regulated Aminopeptidase Enhance Spine Density in Primary Hippocampal Neuron Cultures

Aspects of model building applied to the C-terminal domain of the l12 protein from chloroplast ribosomes: A molecular dynamics study

Binding affinity prediction with different force fields: Examination of the linear interaction energy method

Binding to and Inhibition of Insulin-Regulated Aminopeptidase by Macrocyclic Disulfides Enhances Spine Density

Calculation of absolute binding free energies for charged ligands and effects of long-range electrostatic interactions

Calculation of ligand binding free energies from molecular dynamics simulations

Calculations of free energy profiles for the staphylococcal nuclease catalyzed reaction

Catalytic Adaptation of Psychrophilic Elastase

The catalytic mechanism of protein tyrosine phosphatases revisited

The Catalytic Power of Ketosteroid Isomerase Investigated by Computer Simulation

The Catalytic Power of Ketosteroid Isomerase Investigated by Computer Simulation

Comment to Daura, X., et al., Proteins 25:89-103, 1996

Comments on models for electrostatic effects in proteins

A comparative study of the structures of bovine and ovine pancreatic ribonucleases

Computation of affinity and selectivity: binding of 2,4-diaminopteridine and 2,4-diaminoquinazoline inhibitors to dihydrofolate reductases

Computational analysis of binding of P1 variants to trypsin

Computational and NMR study of quaternary ammonium ion conformations in solution

Computational approaches to biochemical reactivity

Computational design of the temperature optimum of an enzyme reaction

Computational inhibitor design against malaria plasmepsins

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