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Origin of proton affinity to membrane/water interfaces

Scientific reports, 2017-07, Vol.7 (1), p.4553-8, Article 4553

2017

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Structural Biology of Cisplatin Complexes with Cellular Targets: The Adduct with Human Copper Chaperone Atox1 in Aqueous Solution

Chemistry : a European journal, 2014-09, Vol.20 (37), p.11719-11725

2014

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Autodock Vina Adopts More Accurate Binding Poses but Autodock4 Forms Better Binding Affinity

Journal of chemical information and modeling, 2020-01, Vol.60 (1), p.204-211

2020

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Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV-2 Mpro

Journal of chemical information and modeling, 2021-05, Vol.61 (5), p.2302-2312

2021

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Memetic algorithms outperform evolutionary algorithms in multimodal optimisation

Artificial intelligence, 2020-10, Vol.287, p.103345, Article 103345

2020

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Insights into the binding and covalent inhibition mechanism of PF-07321332 to SARS-CoV-2 M pro

RSC advances, 2022-01, Vol.12 (6), p.3729-3737

2022

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Effect of Cholesterol Molecules on Aβ1-42 Wild-Type and Mutants Trimers

Molecules (Basel, Switzerland), 2022-02, Vol.27 (4), p.1395

2022

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Improving ligand‐ranking of AutoDock Vina by changing the empirical parameters

Journal of computational chemistry, 2022-01, Vol.43 (3), p.160-169

2022

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Bayesian regression and model selection for isothermal titration calorimetry with enantiomeric mixtures

PloS one, 2022-09, Vol.17 (9), p.e0273656

2022

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Searching for potential inhibitors of SARS-COV-2 main protease using supervised learning and perturbation calculations

Chemical physics, 2023-01, Vol.564, p.111709, Article 111709

2023

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Neighborhood informal social control and child maltreatment: A comparison of protective and punitive approaches

Child abuse & neglect, 2015-03, Vol.41, p.158-169

2015

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Absolute Binding Free Energies between T4 Lysozyme and 141 Small Molecules: Calculations Based on Multiple Rigid Receptor Configurations

Journal of chemical theory and computation, 2017-06, Vol.13 (6), p.2930-2944

2017

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Water at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diffusion

Proceedings of the National Academy of Sciences - PNAS, 2012-06, Vol.109 (25), p.9744-9749

2012

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Bayesian regression and model selection for isothermal titration calorimetry with enantiomeric mixtures

PloS one, 2022-09, Vol.17 (9), p.e0273656

2022

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Implicit ligand theory for relative binding free energies

The Journal of chemical physics, 2018-03, Vol.148 (10), p.104114-104114

2018

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Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations

RSC advances, 2020-08, Vol.1 (53), p.31991-31996

2020

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Interfacial water molecules at biological membranes: Structural features and role for lateral proton diffusion

PloS one, 2018-02, Vol.13 (2), p.e0193454-e0193454

2018

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The emergence of TMT learning goal orientation: contextual effects of TMT demographic diversity on TMT cognitive processes

Asian business & management, 2023-02, Vol.22 (1), p.26-54

2023

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Using the fast fourier transform in binding free energy calculations

Journal of computational chemistry, 2018-04, Vol.39 (11), p.621-636

2018

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Level-Based Analysis of the Univariate Marginal Distribution Algorithm

Algorithmica, 2019-02, Vol.81 (2), p.668-702

2019

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Nonequilibrium path-ensemble averages for symmetric protocols

The Journal of chemical physics, 2019-11, Vol.151 (19), p.194103-194103

2019

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Molecular Recognition of Platinated DNA from Chromosomal HMGB1

Journal of chemical theory and computation, 2014-08, Vol.10 (8), p.3578-3584

2014

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Understanding Child Maltreatment in Hanoi: Intimate Partner Violence, Low Self-Control, and Social and Child Care Support

Journal of interpersonal violence, 2014-05, Vol.29 (7), p.1228-1257

2014

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Bayesian analysis of isothermal titration calorimetry for binding thermodynamics

PloS one, 2018-09, Vol.13 (9), p.e0203224-e0203224

2018

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Intermediate Thermodynamic States Contribute Equally to Free Energy Convergence: A Demonstration with Replica Exchange

Journal of chemical theory and computation, 2016-05, Vol.12 (5), p.2154-2161

2016

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Origin of proton affinity to membrane/water interfaces

Structural Biology of Cisplatin Complexes with Cellular Targets: The Adduct with Human Copper Chaperone Atox1 in Aqueous Solution

Autodock Vina Adopts More Accurate Binding Poses but Autodock4 Forms Better Binding Affinity

Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV-2 Mpro

Memetic algorithms outperform evolutionary algorithms in multimodal optimisation

Insights into the binding and covalent inhibition mechanism of PF-07321332 to SARS-CoV-2 M pro

Effect of Cholesterol Molecules on Aβ1-42 Wild-Type and Mutants Trimers

Improving ligand‐ranking of AutoDock Vina by changing the empirical parameters

Bayesian regression and model selection for isothermal titration calorimetry with enantiomeric mixtures

Searching for potential inhibitors of SARS-COV-2 main protease using supervised learning and perturbation calculations

Neighborhood informal social control and child maltreatment: A comparison of protective and punitive approaches

Absolute Binding Free Energies between T4 Lysozyme and 141 Small Molecules: Calculations Based on Multiple Rigid Receptor Configurations

Water at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diffusion

Bayesian regression and model selection for isothermal titration calorimetry with enantiomeric mixtures

Implicit ligand theory for relative binding free energies

Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations

Interfacial water molecules at biological membranes: Structural features and role for lateral proton diffusion

The emergence of TMT learning goal orientation: contextual effects of TMT demographic diversity on TMT cognitive processes

Using the fast fourier transform in binding free energy calculations

Level-Based Analysis of the Univariate Marginal Distribution Algorithm

Nonequilibrium path-ensemble averages for symmetric protocols

Molecular Recognition of Platinated DNA from Chromosomal HMGB1

Understanding Child Maltreatment in Hanoi: Intimate Partner Violence, Low Self-Control, and Social and Child Care Support

Bayesian analysis of isothermal titration calorimetry for binding thermodynamics

Intermediate Thermodynamic States Contribute Equally to Free Energy Convergence: A Demonstration with Replica Exchange

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