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The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes

Chemistry : a European journal, 2012-05, Vol.18 (21), p.6493-6506

2012

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Molecular dynamics study of the proposed proton transport pathways in [FeFe]-hydrogenase

Biochimica et biophysica acta, 2014-01, Vol.1837 (1), p.131-138

2014

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The Role of a Dipeptide Outer-Coordination Sphere on H2-Production Catalysts: Influence on Catalytic Rates and Electron Transfer

Chemistry : a European journal, 2013-02, Vol.19 (6), p.1928-1941

2013

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Understanding the Effect of Magnesium Ion Concentration on the Catalytic Activity of Ribonuclease H through Computation: Does a Third Metal Binding Site Modulate Endonuclease Catalysis?

Journal of the American Chemical Society, 2010-10, Vol.132 (39), p.13702-13712

2010

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Water-assisted proton delivery and removal in bio-inspired hydrogen production catalysts

Dalton transactions : an international journal of inorganic chemistry, 2015-01, Vol.44 (24), p.10969-10979

2015

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Discovery of EBI-2511: A Highly Potent and Orally Active EZH2 Inhibitor for the Treatment of Non-Hodgkin’s Lymphoma

ACS medicinal chemistry letters, 2018-02, Vol.9 (2), p.98-102

2018

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Model-Based Virtual PK/PD Exploration and Machine Learning Approach to Define PK Drivers in Early Drug Discovery

Journal of medicinal chemistry, 2024-03, Vol.67 (5), p.3727-3740

2024

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Discovery of 5-substituent-N-arylbenzamide derivatives as potent, selective and orally bioavailable LRRK2 inhibitors

Bioorganic & medicinal chemistry letters, 2017-09, Vol.27 (17), p.4034-4038

2017

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High Catalytic Rates for Hydrogen Production Using Nickel Electrocatalysts with Seven-Membered Cyclic Diphosphine Ligands Containing One Pendant Amine

Journal of the American Chemical Society, 2013-04, Vol.135 (16), p.6033-6046

2013

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Applications of Model-Based Target Pharmacology Assessment in Defining Drug Design and DMPK Strategies: GSK Experiences

Journal of medicinal chemistry, 2022-05, Vol.65 (9), p.6926-6939

2022

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Nanoplasmonic biochips for rapid label-free detection of imidacloprid pesticides with a smartphone

Biosensors & bioelectronics, 2016-01, Vol.75, p.88-95

2016

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Toward Molecular Catalysts by Computer

Accounts of chemical research, 2015-02, Vol.48 (2), p.248-255

2015

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Computing Free Energy Landscapes: Application to Ni-based Electrocatalysts with Pendant Amines for H2 Production and Oxidation

ACS catalysis, 2014-01, Vol.4 (1), p.229-242

2014

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Proton Delivery and Removal in [Ni(PR 2NR′ 2)2]2+ Hydrogen Production and Oxidation Catalysts

Journal of the American Chemical Society, 2012-11, Vol.134 (47), p.19409-19424

2012

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Hydrogen Production Using Nickel Electrocatalysts with Pendant Amines: Ligand Effects on Rates and Overpotentials

ACS catalysis, 2013-11, Vol.3 (11), p.2527-2535

2013

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Ab Initio-Based Kinetic Modeling for the Design of Molecular Catalysts: The Case of H2 Production Electrocatalysts

ACS catalysis, 2015-09, Vol.5 (9), p.5436-5452

2015

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Discovery of 4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amines as potent, selective and orally bioavailable LRRK2 inhibitors

Bioorganic & medicinal chemistry letters, 2018-05, Vol.28 (9), p.1615-1620

2018

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Controlling proton movement: electrocatalytic oxidation of hydrogen by a nickel(II) complex containing proton relays in the second and outer coordination spheres

Dalton transactions : an international journal of inorganic chemistry, 2014-01, Vol.43 (7), p.2744-2754

2014

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Conformational Dynamics and Proton Relay Positioning in Nickel Catalysts for Hydrogen Production and Oxidation

Organometallics, 2013-12, Vol.32 (23), p.7034-7042

2013

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Incorporating Amino Acid Esters into Catalysts for Hydrogen Oxidation: Steric and Electronic Effects and the Role of Water as a Base

Organometallics, 2012-10, Vol.31 (19), p.6719-6731

2012

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Evaluation of the Role of Water in the H2 Bond Formation by Ni(II)-Based Electrocatalysts

Journal of chemical theory and computation, 2013-08, Vol.9 (8), p.3505-3514

2013

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Unraveling the Catalytic Pathway of Metalloenzyme Farnesyltransferase through QM/MM Computation

Journal of chemical theory and computation, 2009-06, Vol.5 (6), p.1657-1666

2009

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Quantum Mechanical and Quantum Mechanical/Molecular Mechanical Studies of the Iron−Dioxygen Intermediates and Proton Transfer in Superoxide Reductase

Journal of chemical theory and computation, 2010-09, Vol.6 (9), p.2896-2909

2010

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Bulk and Interfacial Aqueous Fluoride: An Investigation via First Principles Molecular Dynamics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-03, Vol.113 (10), p.2070-2074

2009

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The Role of a Dipeptide Outer‐Coordination Sphere on H 2 ‐Production Catalysts: Influence on Catalytic Rates and Electron Transfer

Chemistry : a European journal, 2013-02, Vol.19 (6), p.1928-1941

2013

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The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes

Molecular dynamics study of the proposed proton transport pathways in [FeFe]-hydrogenase

The Role of a Dipeptide Outer-Coordination Sphere on H2-Production Catalysts: Influence on Catalytic Rates and Electron Transfer

Understanding the Effect of Magnesium Ion Concentration on the Catalytic Activity of Ribonuclease H through Computation: Does a Third Metal Binding Site Modulate Endonuclease Catalysis?

Water-assisted proton delivery and removal in bio-inspired hydrogen production catalysts

Discovery of EBI-2511: A Highly Potent and Orally Active EZH2 Inhibitor for the Treatment of Non-Hodgkin’s Lymphoma

Model-Based Virtual PK/PD Exploration and Machine Learning Approach to Define PK Drivers in Early Drug Discovery

Discovery of 5-substituent-N-arylbenzamide derivatives as potent, selective and orally bioavailable LRRK2 inhibitors

High Catalytic Rates for Hydrogen Production Using Nickel Electrocatalysts with Seven-Membered Cyclic Diphosphine Ligands Containing One Pendant Amine

Applications of Model-Based Target Pharmacology Assessment in Defining Drug Design and DMPK Strategies: GSK Experiences

Nanoplasmonic biochips for rapid label-free detection of imidacloprid pesticides with a smartphone

Toward Molecular Catalysts by Computer

Computing Free Energy Landscapes: Application to Ni-based Electrocatalysts with Pendant Amines for H2 Production and Oxidation

Proton Delivery and Removal in [Ni(PR 2NR′ 2)2]2+ Hydrogen Production and Oxidation Catalysts

Hydrogen Production Using Nickel Electrocatalysts with Pendant Amines: Ligand Effects on Rates and Overpotentials

Ab Initio-Based Kinetic Modeling for the Design of Molecular Catalysts: The Case of H2 Production Electrocatalysts

Discovery of 4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amines as potent, selective and orally bioavailable LRRK2 inhibitors

Controlling proton movement: electrocatalytic oxidation of hydrogen by a nickel(II) complex containing proton relays in the second and outer coordination spheres

Conformational Dynamics and Proton Relay Positioning in Nickel Catalysts for Hydrogen Production and Oxidation

Incorporating Amino Acid Esters into Catalysts for Hydrogen Oxidation: Steric and Electronic Effects and the Role of Water as a Base

Evaluation of the Role of Water in the H2 Bond Formation by Ni(II)-Based Electrocatalysts

Unraveling the Catalytic Pathway of Metalloenzyme Farnesyltransferase through QM/MM Computation

Quantum Mechanical and Quantum Mechanical/Molecular Mechanical Studies of the Iron−Dioxygen Intermediates and Proton Transfer in Superoxide Reductase

Bulk and Interfacial Aqueous Fluoride: An Investigation via First Principles Molecular Dynamics

The Role of a Dipeptide Outer‐Coordination Sphere on H 2 ‐Production Catalysts: Influence on Catalytic Rates and Electron Transfer

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