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Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring

Journal of chemical information and modeling, 2014-07, Vol.54 (7), p.1932-1940

2014

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Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

Journal of the American Chemical Society, 2015-02, Vol.137 (7), p.2695-2703

2015

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Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding

Journal of the American Chemical Society, 2008-03, Vol.130 (9), p.2817-2831

2008

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High‐energy water sites determine peptide binding affinity and specificity of PDZ domains

Protein science, 2009-08, Vol.18 (8), p.1609-1619

2009

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Modeling the value of predictive affinity scoring in preclinical drug discovery

Current opinion in structural biology, 2018-10, Vol.52, p.103-110

2018

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Use of an Induced Fit Receptor Structure in Virtual Screening

Chemical biology & drug design, 2006-01, Vol.67 (1), p.83-84

2006

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New insights about HERG blockade obtained from protein modeling, potential energy mapping, and docking studies

Bioorganic & medicinal chemistry, 2006-05, Vol.14 (9), p.3160-3173

2006

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WScore: A Flexible and Accurate Treatment of Explicit Water Molecules in Ligand–Receptor Docking

Journal of medicinal chemistry, 2016-05, Vol.59 (9), p.4364-4384

2016

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Understanding Kinase Selectivity Through Energetic Analysis of Binding Site Waters

ChemMedChem, 2010-04, Vol.5 (4), p.618-627

2010

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Integrated Modeling Program, Applied Chemical Theory (IMPACT)

Journal of computational chemistry, 2005-12, Vol.26 (16), p.1752-1780

2005

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Contribution of Explicit Solvent Effects to the Binding Affinity of Small-Molecule Inhibitors in Blood Coagulation Factor Serine Proteases

ChemMedChem, 2011-06, Vol.6 (6), p.1049-1066

2011

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The translocation kinetics of antibiotics through porin OmpC: Insights from structure-based solvation mapping using WaterMap

Proteins, structure, function, and bioinformatics, 2013-02, Vol.81 (2), p.291-299

2013

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A novel inhibitor of active protein kinase G attenuates chronic inflammatory and osteoarthritic pain

Pain (Amsterdam), 2017-05, Vol.158 (5), p.822-832

2017

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Bonded Exciplexes. A New Concept in Photochemical Reactions

Journal of organic chemistry, 2007-08, Vol.72 (18), p.6970-6981

2007

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Implications of Dynamic Occupancy, Binding Kinetics, and Channel Gating Kinetics for hERG Blocker Safety Assessment and Mitigation

Current topics in medicinal chemistry, 2016-07, Vol.16 (16), p.1792-1818

2016

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Thermal Equilibrium of High- and Low-Spin Forms of Cytochrome P450 BM-3: Repositioning of the Substrate?

Journal of the American Chemical Society, 2005-10, Vol.127 (39), p.13548-13552

2005

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Bonded Exciplex Formation: Electronic and Stereoelectronic Effects

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-12, Vol.112 (50), p.13088-13094

2008

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Nature of biological electron transfer

Nature (London), 1992-02, Vol.355 (6363), p.796-802

1992

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Diversity-oriented synthesis of a library of substituted tetrahydropyrones using oxidative carbon-hydrogen bond activation and click chemistry

Molecules (Basel, Switzerland), 2011-05, Vol.16 (5), p.3648-3662

2011

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Design and synthesis of multi-haem proteins

Nature (London), 1994-03, Vol.368 (6470), p.425-432

1994

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Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects

Journal of medicinal chemistry, 2006-01, Vol.49 (2), p.534-553

2006

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A Role for a Specific Cholesterol Interaction in Stabilizing the Apo Configuration of the Human A2A Adenosine Receptor

Structure (London), 2009-12, Vol.17 (12), p.1660-1668

2009

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Crystal Structures of Two Bacterial 3-Hydroxy-3-methylglutaryl-CoA Lyases Suggest a Common Catalytic Mechanism among a Family of TIM Barrel Metalloenzymes Cleaving Carbon-Carbon Bonds

The Journal of biological chemistry, 2006-03, Vol.281 (11), p.7533-7545

2006

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Mimicking Photosynthesis in a Computationally Designed Synthetic Metalloprotein

Journal of the American Chemical Society, 2003-10, Vol.125 (39), p.11814-11815

2003

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Controlling Chaotic Systems via Time-delayed Control

International journal of computers and communications, 2021-11, Vol.15, p.44-49

2021

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Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring

Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding

High‐energy water sites determine peptide binding affinity and specificity of PDZ domains

Modeling the value of predictive affinity scoring in preclinical drug discovery

Use of an Induced Fit Receptor Structure in Virtual Screening

New insights about HERG blockade obtained from protein modeling, potential energy mapping, and docking studies

WScore: A Flexible and Accurate Treatment of Explicit Water Molecules in Ligand–Receptor Docking

Understanding Kinase Selectivity Through Energetic Analysis of Binding Site Waters

Integrated Modeling Program, Applied Chemical Theory (IMPACT)

Contribution of Explicit Solvent Effects to the Binding Affinity of Small-Molecule Inhibitors in Blood Coagulation Factor Serine Proteases

The translocation kinetics of antibiotics through porin OmpC: Insights from structure-based solvation mapping using WaterMap

A novel inhibitor of active protein kinase G attenuates chronic inflammatory and osteoarthritic pain

Bonded Exciplexes. A New Concept in Photochemical Reactions

Implications of Dynamic Occupancy, Binding Kinetics, and Channel Gating Kinetics for hERG Blocker Safety Assessment and Mitigation

Thermal Equilibrium of High- and Low-Spin Forms of Cytochrome P450 BM-3: Repositioning of the Substrate?

Bonded Exciplex Formation: Electronic and Stereoelectronic Effects

Nature of biological electron transfer

Diversity-oriented synthesis of a library of substituted tetrahydropyrones using oxidative carbon-hydrogen bond activation and click chemistry

Design and synthesis of multi-haem proteins

Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects

A Role for a Specific Cholesterol Interaction in Stabilizing the Apo Configuration of the Human A2A Adenosine Receptor

Crystal Structures of Two Bacterial 3-Hydroxy-3-methylglutaryl-CoA Lyases Suggest a Common Catalytic Mechanism among a Family of TIM Barrel Metalloenzymes Cleaving Carbon-Carbon Bonds

Mimicking Photosynthesis in a Computationally Designed Synthetic Metalloprotein

Controlling Chaotic Systems via Time-delayed Control

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