Lista de obras -

A structure-based strategy to identify new molecular scaffolds targeting the bacterial ribosomal A-site

artículo científico publicado en 2004

Conformational sampling and energetics of drug-like molecules

artículo científico publicado en 2009

Conformational sampling of druglike molecules with MOE and catalyst: implications for pharmacophore modeling and virtual screening

artículo científico publicado en 2008

Context-Dependent Cell Cycle Checkpoint Abrogation by a Novel Kinase Inhibitor ⬇️

artículo científico publicado el 18 de octubre de 2010

Current progress in Structure-Based Rational Drug Design marks a new mindset in drug discovery

artículo científico publicado en 2013

DNA structures from phosphate chemical shifts

artículo científico publicado en 2009

Discovery and functional evaluation of diverse novel human CB(1) receptor ligands.

artículo científico publicado en 2009

Discovery of a novel class of selective human CB1 inverse agonists

artículo científico publicado en 2007

Drug-like bioactive structures and conformational coverage with the LigPrep/ConfGen suite: comparison to programs MOE and catalyst

artículo científico publicado en 2010

How thioredoxin dissociates its mixed disulfide

artículo científico publicado en 2009

Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification

artículo científico publicado en 2005

Identification of chemically diverse Chk1 inhibitors by receptor-based virtual screening

artículo científico publicado en 2006

Identification of novel, in vivo active Chk1 inhibitors utilizing structure guided drug design

artículo científico publicado en 2015

Importance of accurate DNA structures in solution: the Jun-Fos model

artículo científico publicado en 2008

Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues

artículo científico publicado en 2007

Intrinsic Relative Stabilities of the Neutral Tautomers of Arginine Side-Chain Models

article

Intrinsic conformational energetics associated with the glycosyl torsion in DNA: a quantum mechanical study

artículo científico publicado en 2002

Intrinsic flexibility of B-DNA: the experimental TRX scale

artículo científico publicado en 2009

Mechanisms of reaction in cytochrome P450: Hydroxylation of camphor in P450cam.

artículo científico publicado en 2006

Motions and entropies in proteins as seen in NMR relaxation experiments and molecular dynamics simulations

artículo científico publicado en 2014

Mycoredoxin-1 is one of the missing links in the oxidative stress defence mechanism of Mycobacteria

artículo científico publicado en 2012

NMR studies of DNA support the role of pre-existing minor groove variations in nucleosome indirect readout

artículo científico publicado en 2014

Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design

artículo científico publicado en 2009

Optimization of the CHARMM additive force field for DNA: Improved treatment of the BI/BII conformational equilibrium.

artículo científico publicado en 2012

Quantification of DNA BI/BII backbone states in solution. Implications for DNA overall structure and recognition

scientific article published on 01 July 2006

Quantum mechanics/molecular mechanics modeling of regioselectivity of drug metabolism in cytochrome P450 2C9.

artículo científico publicado en 2013

Rigorous Free Energy Calculations in Structure-Based Drug Design

artículo científico publicado en 2010

Simulating DNA by molecular dynamics: aims, methods, and validation

artículo científico publicado en 2013

Simulations Meet Experiment to Reveal New Insights into DNA Intrinsic Mechanics.

artículo científico publicado en 2015

Stabilization of the Catalytic Thiolate in a Mammalian Glutaredoxin: Structure, Dynamics and Electrostatics of Reduced Pig Glutaredoxin and its Mutants

article

Structure-based design of novel Chk1 inhibitors: insights into hydrogen bonding and protein-ligand affinity

artículo científico publicado en 2005

Tackling the conformational sampling of larger flexible compounds and macrocycles in pharmacology and drug discovery

scholarly article by I-Jen Chen & Nicolas Foloppe published 15 December 2013 in Bioorganic & Medicinal Chemistry

Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization ⬇️

artículo científico publicado el 4 de septiembre de 2012

The -Cys-X1-X2-Cys- motif of reduced glutaredoxins adopts a consensus structure that explains the low pK(a) of its catalytic cysteine

artículo científico publicado en 2012

The DNA structure responds differently to physiological concentrations of K(+) or Na(+).

artículo científico publicado en 2007

The bacterial ribosome, a promising focus for structure-based drug design

artículo científico publicado en 2002

The glutaredoxin -C-P-Y-C- motif: influence of peripheral residues

artículo científico publicado en 2004

The intrinsic mechanics of B-DNA in solution characterized by NMR

artículo científico publicado en 2016

Toward a Full Characterization of Nucleic Acid Components in Aqueous Solution: Simulations of Nucleosides

Towards the discovery of drug-like RNA ligands?

artículo científico publicado en 2006

Towards understanding the unbound state of drug compounds: Implications for the intramolecular reorganization energy upon binding

artículo científico publicado en 2016

Understanding the -C-X1-X2-C- motif in the active site of the thioredoxin superfamily: E. coli DsbA and its mutants as a model system

artículo científico publicado en 2013

Understanding the pK(a) of redox cysteines: the key role of hydrogen bonding.

artículo científico

Understanding the sequence-dependence of DNA groove dimensions: implications for DNA interactions

artículo científico publicado en 2010

Virtual screening, selection and development of a benzindolone structural scaffold for inhibition of lumazine synthase

artículo científico publicado en 2010

rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acids

artículo científico publicado en 2014

Lista de obras de

A structure-based strategy to identify new molecular scaffolds targeting the bacterial ribosomal A-site

Conformational sampling and energetics of drug-like molecules

Conformational sampling of druglike molecules with MOE and catalyst: implications for pharmacophore modeling and virtual screening

Context-Dependent Cell Cycle Checkpoint Abrogation by a Novel Kinase Inhibitor ⬇️

Current progress in Structure-Based Rational Drug Design marks a new mindset in drug discovery

DNA structures from phosphate chemical shifts

Discovery and functional evaluation of diverse novel human CB(1) receptor ligands.

Discovery of a novel class of selective human CB1 inverse agonists

Drug-like bioactive structures and conformational coverage with the LigPrep/ConfGen suite: comparison to programs MOE and catalyst

How thioredoxin dissociates its mixed disulfide

Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification

Identification of chemically diverse Chk1 inhibitors by receptor-based virtual screening

Identification of novel, in vivo active Chk1 inhibitors utilizing structure guided drug design

Importance of accurate DNA structures in solution: the Jun-Fos model

Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues

Intrinsic Relative Stabilities of the Neutral Tautomers of Arginine Side-Chain Models

Intrinsic conformational energetics associated with the glycosyl torsion in DNA: a quantum mechanical study

Intrinsic flexibility of B-DNA: the experimental TRX scale

Mechanisms of reaction in cytochrome P450: Hydroxylation of camphor in P450cam.

Motions and entropies in proteins as seen in NMR relaxation experiments and molecular dynamics simulations

Mycoredoxin-1 is one of the missing links in the oxidative stress defence mechanism of Mycobacteria

NMR studies of DNA support the role of pre-existing minor groove variations in nucleosome indirect readout

Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design

Optimization of the CHARMM additive force field for DNA: Improved treatment of the BI/BII conformational equilibrium.

Quantification of DNA BI/BII backbone states in solution. Implications for DNA overall structure and recognition

Quantum mechanics/molecular mechanics modeling of regioselectivity of drug metabolism in cytochrome P450 2C9.

Rigorous Free Energy Calculations in Structure-Based Drug Design

Simulating DNA by molecular dynamics: aims, methods, and validation

Simulations Meet Experiment to Reveal New Insights into DNA Intrinsic Mechanics.

Stabilization of the Catalytic Thiolate in a Mammalian Glutaredoxin: Structure, Dynamics and Electrostatics of Reduced Pig Glutaredoxin and its Mutants

Structure-based design of novel Chk1 inhibitors: insights into hydrogen bonding and protein-ligand affinity

Tackling the conformational sampling of larger flexible compounds and macrocycles in pharmacology and drug discovery

Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization ⬇️

The -Cys-X1-X2-Cys- motif of reduced glutaredoxins adopts a consensus structure that explains the low pK(a) of its catalytic cysteine

The DNA structure responds differently to physiological concentrations of K(+) or Na(+).

The bacterial ribosome, a promising focus for structure-based drug design

The glutaredoxin -C-P-Y-C- motif: influence of peripheral residues

The intrinsic mechanics of B-DNA in solution characterized by NMR

Toward a Full Characterization of Nucleic Acid Components in Aqueous Solution: Simulations of Nucleosides

Towards the discovery of drug-like RNA ligands?

Towards understanding the unbound state of drug compounds: Implications for the intramolecular reorganization energy upon binding

Understanding the -C-X1-X2-C- motif in the active site of the thioredoxin superfamily: E. coli DsbA and its mutants as a model system

Understanding the pK(a) of redox cysteines: the key role of hydrogen bonding.

Understanding the sequence-dependence of DNA groove dimensions: implications for DNA interactions

Virtual screening, selection and development of a benzindolone structural scaffold for inhibition of lumazine synthase

rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acids