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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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WhichCyp: prediction of cytochromes P450 inhibition

Bioinformatics, 2013-08, Vol.29 (16), p.2051-2052

2013

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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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Insights into generalization of the rate-limiting steps of the dehalogenation by LinB and DhaA: A computational approach

Archives of biochemistry and biophysics, 2023-07, Vol.743, p.109675-109675, Article 109675

2023

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Kinetics of Azanone (HNO) Reactions with Thiols: Effect of pH

Cell biochemistry and biophysics, 2021-12, Vol.79 (4), p.845-856

2021

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Kinetic Study on the Reactivity of Azanone (HNO) toward Cyclic C -Nucleophiles

International journal of molecular sciences, 2021-11, Vol.22 (23), p.12982

2021

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Oxidation of ethidium-based probes by biological radicals: mechanism, kinetics and implications for the detection of superoxide

Scientific reports, 2020-10, Vol.10 (1), p.18626-18626, Article 18626

2020

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Isotope Effects on the Vaporization of Organic Compounds from an Aqueous Solution–Insight from Experiment and Computations

The journal of physical chemistry. B, 2021-12, Vol.125 (51), p.13868-13885

2021

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Decomposition of Piloty's acid derivatives – Toward the understanding of factors controlling HNO release

Archives of biochemistry and biophysics, 2019-01, Vol.661, p.132-144

2019

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RNA model evaluation based on MD simulation of four tRNA analogs

RSC advances, 2016, Vol.6 (104), p.101778-101789

2016

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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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Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4′-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunneling

Journal of chemical theory and computation, 2009-01, Vol.5 (1), p.59-67

2009

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A New Interpretation of Chlorine Leaving Group Kinetic Isotope Effects; A Theoretical Approach

Journal of organic chemistry, 2004-07, Vol.69 (15), p.4900-4905

2004

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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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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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Can Path Integral Molecular Dynamics Make a Good Approximation for Vapor Pressure Isotope Effects Prediction for Organic Solvents? A Comparison to ONIOM QM/MM and QM Cluster Calculation

The journal of physical chemistry. B, 2018-07, Vol.122 (29), p.7353-7364

2018

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Calculations of Substituent and Solvent Effects on the Kinetic Isotope Effects of Menshutkin Reactions

Journal of organic chemistry, 2003-10, Vol.68 (21), p.8232-8235

2003

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The Contribution of Atom Accessibility to Site of Metabolism Models for Cytochromes P450

Molecular pharmaceutics, 2013-04, Vol.10 (4), p.1216-1223

2013

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Analysis of Conformer Stability for 1,3,8-Trihydroxynaphthalene: Natural Substrate of Fungal Trihydroxynaphthalene Reductase

The journal of physical chemistry. B, 2007-07, Vol.111 (28), p.8314-8320

2007

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Analysis of Conformer Stability for 1,3,8-Trihydroxynaphthalene: Natural Substrate of Fungal Trihydroxynaphthalene Reductase

The journal of physical chemistry. B, 2007-01, Vol.111 (28), p.8314-8320

2007

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Enzyme mechanisms from molecular modeling and isotope effects

Archives of biochemistry and biophysics, 2008-06, Vol.474 (2), p.274-282

2008

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Validation of semiempirical methods for modeling of corrinoid systems

Journal of inorganic biochemistry, 2004-06, Vol.98 (6), p.1078-1086

2004

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PIN3 duplication may be partially responsible for TP53haploinsufficiency

BMC cancer, 2014-09, Vol.14 (1), Article 669

2014

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

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

2011

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Influence of the Solvent Description on the Predicted Mechanism of S N 2 Reactions

The journal of physical chemistry. B, 2008-10, Vol.112 (39), p.12414-12419

2008

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

WhichCyp: prediction of cytochromes P450 inhibition

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

Insights into generalization of the rate-limiting steps of the dehalogenation by LinB and DhaA: A computational approach

Kinetics of Azanone (HNO) Reactions with Thiols: Effect of pH

Kinetic Study on the Reactivity of Azanone (HNO) toward Cyclic C -Nucleophiles

Oxidation of ethidium-based probes by biological radicals: mechanism, kinetics and implications for the detection of superoxide

Isotope Effects on the Vaporization of Organic Compounds from an Aqueous Solution–Insight from Experiment and Computations

Decomposition of Piloty's acid derivatives – Toward the understanding of factors controlling HNO release

RNA model evaluation based on MD simulation of four tRNA analogs

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

Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4′-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunneling

A New Interpretation of Chlorine Leaving Group Kinetic Isotope Effects; A Theoretical Approach

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

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

Can Path Integral Molecular Dynamics Make a Good Approximation for Vapor Pressure Isotope Effects Prediction for Organic Solvents? A Comparison to ONIOM QM/MM and QM Cluster Calculation

Calculations of Substituent and Solvent Effects on the Kinetic Isotope Effects of Menshutkin Reactions

The Contribution of Atom Accessibility to Site of Metabolism Models for Cytochromes P450

Analysis of Conformer Stability for 1,3,8-Trihydroxynaphthalene: Natural Substrate of Fungal Trihydroxynaphthalene Reductase

Analysis of Conformer Stability for 1,3,8-Trihydroxynaphthalene: Natural Substrate of Fungal Trihydroxynaphthalene Reductase

Enzyme mechanisms from molecular modeling and isotope effects

Validation of semiempirical methods for modeling of corrinoid systems

PIN3 duplication may be partially responsible for TP53haploinsufficiency

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

Influence of the Solvent Description on the Predicted Mechanism of S N 2 Reactions

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