Lista de obras -

2-Aminopyridine-Based Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4) Inhibitors: Assessment of Mechanism-Based Safety.

artículo científico publicado en 2018

A Direct Comparison of the MM-GB/SA Scoring Procedure and Free-Energy Perturbation Calculations Using Carbonic Anhydrase as a Test Case: Strengths and Pitfalls of Each Approach

artículo científico publicado en 2011

Activation of the G-protein-coupled receptor 119: a conformation-based hypothesis for understanding agonist response.

artículo científico publicado en 2011

An efficient synthesis of bridged heterocycles from an Ir(I) bis-amination/ring-closing metathesis sequence

scientific article published on 06 September 2012

Contributions of conformational compression and preferential transition state stabilization to the rate enhancement by chorismate mutase.

artículo científico publicado en 2003

Deconstruction of activity-dependent covalent modification of heme in human neutrophil myeloperoxidase by multistage mass spectrometry (MS(4))

artículo científico publicado en 2012

Design and evaluation of a 2-(2,3,6-trifluorophenyl)acetamide derivative as an agonist of the GPR119 receptor ⬇️

artículo científico publicado el 25 de enero de 2011

Design and synthesis of diazatricyclodecane agonists of the G-protein-coupled receptor 119.

artículo científico publicado en 2012

Discovery of an in Vivo Tool to Establish Proof-of-Concept for MAP4K4-Based Antidiabetic Treatment

artículo científico publicado en 2015

Effects of Arg90 Neutralization on the Enzyme-Catalyzed Rearrangement of Chorismate to Prephenate

artículo científico publicado en 2005

Elucidation of fatty acid amide hydrolase inhibition by potent alpha-ketoheterocycle derivatives from Monte Carlo simulations

artículo científico publicado en 2005

Enantioselective hydroarylation of bridged [3.2.1] heterocycles: an efficient entry into the homoepibatidine skeleton

artículo científico publicado en 2013

Exploring aromatic chemical space with NEAT: novel and electronically equivalent aromatic template.

artículo científico publicado en 2012

Extension of the PDDG/PM3 Semiempirical Molecular Orbital Method to Sulfur, Silicon, and Phosphorus

artículo científico publicado en 2005

Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens

artículo científico publicado en 2004

From partial to full agonism: identification of a novel 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole as a full agonist of the human GPR119 receptor.

artículo científico publicado en 2012

Human Cytomegalovirus Protease: Why is the Dimer Required for Catalytic Activity?

artículo científico publicado en 2007

Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors

artículo científico publicado en 2012

Identification of potent, noncovalent fatty acid amide hydrolase (FAAH) inhibitors

artículo científico publicado en 2011

Improving MM-GB/SA Scoring through the Application of the Variable Dielectric Model ⬇️

artículo científico publicado el 14 de noviembre de 2011

Investigation of solvent effects for the Claisen rearrangement of chorismate to prephenate: mechanistic interpretation via near attack conformations

artículo científico publicado en 2003

MM-GB/SA Rescoring of Docking Poses ⬇️

artículo científico publicado el 1 de enero de 2012

MM-GB/SA rescoring of docking poses in structure-based lead optimization.

artículo científico publicado en 2008

Macrophomate synthase: QM/MM simulations address the Diels-Alder versus Michael-Aldol reaction mechanism

artículo científico publicado en 2005

Potential of mean force calculations on an L-type calcium channel model

scientific article published on 01 March 2003

Preclinical characterization of ACH-000029, a novel anxiolytic compound acting on serotonergic and alpha-adrenergic receptors

artículo científico publicado en 2019

Structural characterization of human Vaccinia-Related Kinases (VRK) bound to small-molecule inhibitors identifies different P-loop conformations.

artículo científico publicado en 2017

Structure-guided design, synthesis, and evaluation of guanine-derived inhibitors of the eIF4E mRNA-cap interaction

artículo científico publicado en 2012

Synthetic and theoretical studies on the reduction of electron withdrawing group conjugated olefins using the Hantzsch 1,4-dihydropyridine ester

scientific article published on 01 November 2003

Thrombin inhibition by novel benzamidine derivatives: a free-energy perturbation study.

artículo científico publicado en 2002

Use of 3D properties to characterize beyond rule-of-5 property space for passive permeation

artículo científico publicado en 2012

Lista de obras de

2-Aminopyridine-Based Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4) Inhibitors: Assessment of Mechanism-Based Safety.

A Direct Comparison of the MM-GB/SA Scoring Procedure and Free-Energy Perturbation Calculations Using Carbonic Anhydrase as a Test Case: Strengths and Pitfalls of Each Approach

Activation of the G-protein-coupled receptor 119: a conformation-based hypothesis for understanding agonist response.

An efficient synthesis of bridged heterocycles from an Ir(I) bis-amination/ring-closing metathesis sequence

Contributions of conformational compression and preferential transition state stabilization to the rate enhancement by chorismate mutase.

Deconstruction of activity-dependent covalent modification of heme in human neutrophil myeloperoxidase by multistage mass spectrometry (MS(4))

Design and evaluation of a 2-(2,3,6-trifluorophenyl)acetamide derivative as an agonist of the GPR119 receptor ⬇️

Design and synthesis of diazatricyclodecane agonists of the G-protein-coupled receptor 119.

Discovery of an in Vivo Tool to Establish Proof-of-Concept for MAP4K4-Based Antidiabetic Treatment

Effects of Arg90 Neutralization on the Enzyme-Catalyzed Rearrangement of Chorismate to Prephenate

Elucidation of fatty acid amide hydrolase inhibition by potent alpha-ketoheterocycle derivatives from Monte Carlo simulations

Enantioselective hydroarylation of bridged [3.2.1] heterocycles: an efficient entry into the homoepibatidine skeleton

Exploring aromatic chemical space with NEAT: novel and electronically equivalent aromatic template.

Extension of the PDDG/PM3 Semiempirical Molecular Orbital Method to Sulfur, Silicon, and Phosphorus

Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens

From partial to full agonism: identification of a novel 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole as a full agonist of the human GPR119 receptor.

Human Cytomegalovirus Protease: Why is the Dimer Required for Catalytic Activity?

Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors

Identification of potent, noncovalent fatty acid amide hydrolase (FAAH) inhibitors

Improving MM-GB/SA Scoring through the Application of the Variable Dielectric Model ⬇️

Investigation of solvent effects for the Claisen rearrangement of chorismate to prephenate: mechanistic interpretation via near attack conformations

MM-GB/SA Rescoring of Docking Poses ⬇️

MM-GB/SA rescoring of docking poses in structure-based lead optimization.

Macrophomate synthase: QM/MM simulations address the Diels-Alder versus Michael-Aldol reaction mechanism

Potential of mean force calculations on an L-type calcium channel model

Preclinical characterization of ACH-000029, a novel anxiolytic compound acting on serotonergic and alpha-adrenergic receptors

Structural characterization of human Vaccinia-Related Kinases (VRK) bound to small-molecule inhibitors identifies different P-loop conformations.

Structure-guided design, synthesis, and evaluation of guanine-derived inhibitors of the eIF4E mRNA-cap interaction

Synthetic and theoretical studies on the reduction of electron withdrawing group conjugated olefins using the Hantzsch 1,4-dihydropyridine ester

Thrombin inhibition by novel benzamidine derivatives: a free-energy perturbation study.

Use of 3D properties to characterize beyond rule-of-5 property space for passive permeation