Lista de obras -

A BEST example of channel structure annotation by molecular simulation.

artículo científico publicado en 2017

A Coarse Grained Model for a Lipid Membrane with Physiological Composition and Leaflet Asymmetry

artículo científico publicado en 2015

A Mass-Spectrometry-Based Approach to Distinguish Annular and Specific Lipid Binding to Membrane Proteins

artículo científico publicado en 2020

A bipartite structural organization defines the SERINC family of HIV-1 restriction factors

artículo científico publicado en 2020

A conserved tryptophan at the membrane-water interface acts as a gatekeeper for Kir6.2/SUR1 channels and causes neonatal diabetes when mutated.

artículo científico publicado en 2011

A heuristic derived from analysis of the ion channel structural proteome permits the rapid identification of hydrophobic gates

scientific article published on 24 June 2019

A leucine zipper motif essential for gating of hyperpolarization-activated channels.

artículo científico publicado en 2012

A lipid gating mechanism for the channel-forming O antigen ABC transporter

artículo científico publicado en 2019

Activation gating of hERG potassium channels: S6 glycines are not required as gating hinges.

artículo científico publicado en 2007

An outer-pore gate modulates the pharmacology of the TMEM16A channel

artículo científico publicado en 2021

Assembling the Tat protein translocase

artículo científico publicado en 2016

Atomistic mechanism of transmembrane helix association

artículo científico publicado en 2020

Balancing Force Field Protein-Lipid Interactions To Capture Transmembrane Helix-Helix Association

artículo científico publicado en 2018

Biophysical and computational studies of membrane penetration by the GRP1 pleckstrin homology domain.

artículo científico publicado en 2011

CG2AT2: an Enhanced Fragment-Based Approach for Serial Multi-scale Molecular Dynamics Simulations

scientific article published on 07 September 2021

Calmodulin Regulates Human Ether à Go-Go 1 (hEAG1) Potassium Channels through Interactions of the Eag Domain with the Cyclic Nucleotide Binding Homology Domain

scientific journal article

Characterizing Membrane Association and Periplasmic Transfer of Bacterial Lipoproteins through Molecular Dynamics Simulations

scientific article published on 10 February 2020

Complete structure of the chemosensory array core signalling unit in an E. coli minicell strain

artículo científico publicado en 2020

Computational studies of membrane proteins: from sequence to structure to simulation

artículo científico publicado en 2017

Conformational dynamics of a G protein-coupled receptor helix 8 in lipid membranes

artículo científico publicado en 2020

Convergence and Sampling in Determining Free Energy Landscapes for Membrane Protein Association.

artículo científico publicado en 2016

Cryo-EM Structures of CusA Reveal a Mechanism of Metal-Ion Export

artículo científico publicado en 2021

Crystal structure of undecaprenyl-pyrophosphate phosphatase and its role in peptidoglycan biosynthesis.

artículo científico publicado en 2018

Deciphering ion transport and ATPase coupling in the intersubunit tunnel of KdpFABC

artículo científico publicado en 2021

Dimerization of the EphA1 receptor tyrosine kinase transmembrane domain: Insights into the mechanism of receptor activation.

artículo científico publicado en 2014

Direct gating of ATP-activated ion channels (P2X2 receptors) by lipophilic attachment at the outer end of the second transmembrane domain

artículo científico publicado en 2013

Drug block of the hERG potassium channel: insight from modeling.

artículo científico publicado en 2007

Dynamics of an LPS translocon induced by substrate and an antimicrobial peptide

artículo científico publicado en 2020

From Coarse Grained to Atomistic: A Serial Multiscale Approach to Membrane Protein Simulations

artículo científico publicado en 2011

High-resolution reconstruction of a Jumbo-bacteriophage infecting capsulated bacteria using hyperbranched tail fibers

artículo científico publicado en 2022

Identification and assessment of cardiolipin interactions with inner membrane proteins

In Situ Structure of an Intact Lipopolysaccharide-Bound Bacterial Surface Layer

scientific article published on 26 December 2019

Insight into the mechanism of inactivation and pH sensitivity in potassium channels from molecular dynamics simulations.

artículo científico publicado en 2008

Insights into Membrane Protein-Lipid Interactions from Free Energy Calculations

scientific article published on 17 September 2019

Insights into bacterial cell division from a structure of EnvC bound to the FtsX periplasmic domain

artículo científico publicado en 2020

Interaction of lipids with the neurotensin receptor 1.

artículo científico publicado en 2016

Interactions of a Bacterial Cu(I)-ATPase with a Complex Lipid Environment

artículo científico publicado en 2018

Interactions of the EphA2 Kinase Domain with PIPs in Membranes: Implications for Receptor Function. ⬇️

artículo científico publicado en 2018

Ion-blocking sites of the Kir2.1 channel revealed by multiscale modeling.

artículo científico publicado en 2009

Lipid binding attenuates channel closure of the outer membrane protein OmpF ⬇️

article published in the Proceedings of the National Academy of Sciences of the United States of America

Lipidbook: a public repository for force-field parameters used in membrane simulations.

artículo científico publicado en 2010

Lipopolysaccharide is inserted into the outer membrane through an intramembrane hole, a lumen gate, and the lateral opening of LptD.

artículo científico

Mechanism of lipid droplet formation by the yeast Sei1/Ldb16 Seipin complex

artículo científico publicado en 2021

Mechanistic Insight into Human ether-à-go-go-related Gene (hERG) K+ Channel Deactivation Gating from the Solution Structure of the EAG Domain ⬇️

artículo científico publicado el 6 de diciembre de 2010

MemProtMD: Automated Insertion of Membrane Protein Structures into Explicit Lipid Membranes.

artículo científico publicado en 2015

Molecular mechanisms for drug interactions with hERG that cause long QT syndrome.

artículo científico publicado en 2006

Molecular modeling and simulation studies of ion channel structures, dynamics and mechanisms.

artículo científico publicado en 2008

Molecular simulation approaches to membrane proteins.

artículo científico publicado en 2011

Multiple lipid binding sites determine the affinity of PH domains for phosphoinositide-containing membranes

scientific article published on 19 February 2020

Multiscale simulations reveal conserved patterns of lipid interactions with aquaporins.

artículo científico publicado en 2013

New insights into KATP channel gene mutations and neonatal diabetes mellitus

scientific article published on 06 May 2020

PIP(2)-binding site in Kir channels: definition by multiscale biomolecular simulations.

artículo científico publicado en 2009

Peptidoglycan biosynthesis is driven by lipid transfer along enzyme-substrate affinity gradients

scholarly article

Sharing Data from Molecular Simulations

scientific article published on 11 October 2019

Side pockets provide the basis for a new mechanism of Kv channel-specific inhibition.

artículo científico publicado en 2013

Simulation-based prediction of phosphatidylinositol 4,5-bisphosphate binding to an ion channel.

artículo científico publicado en 2012

Simulations of the BM2 proton channel transmembrane domain from influenza virus B

artículo científico publicado en 2009

Structural Analysis of the G-Box Domain of the Microcephaly Protein CPAP Suggests a Role in Centriole Architecture

artículo científico publicado en 2013

Structural analysis of P. falciparum KAHRP and PfEMP1 complexes with host erythrocyte spectrin suggests a model for cytoadherent knob protrusions.

artículo científico

Structural basis for outer membrane lipopolysaccharide insertion

artículo científico publicado en 2014

Structural basis for substrate specificity and regulation of nucleotide sugar transporters in the lipid bilayer

scientific article published on 11 October 2019

Structural basis of lipoprotein signal peptidase II action and inhibition by the antibiotic globomycin

artículo científico publicado en 2016

Structural basis of outer membrane protein insertion by the BAM complex

artículo científico publicado en 2016

Structural basis of proton-coupled potassium transport in the KUP family

artículo científico publicado en 2020

Structural biology of Tat protein transport

artículo científico

Structural determinants for high-affinity block of hERG potassium channels.

artículo científico publicado en 2005

Structural insights into the mechanism of the membrane integral N-acyltransferase step in bacterial lipoprotein synthesis

artículo científico publicado en 2017

Structure and dynamics of the E. coli chemotaxis core signaling complex by cryo-electron tomography and molecular simulations

scientific article published on 10 January 2020

Structure and function of the Escherichia coli Tol-Pal stator protein TolR.

artículo científico publicado en 2015

Structure and mechanism of bactericidal mammalian perforin-2, an ancient agent of innate immunity

artículo científico publicado en 2020

Structure of the TatC core of the twin-arginine protein transport system

artículo científico publicado en 2012

Structures of monomeric and oligomeric forms of the Toxoplasma gondii perforin-like protein 1.

artículo científico publicado en 2018

Substrate-triggered position switching of TatA and TatB during Tat transport in Escherichia coli

artículo científico publicado en 2017

Switching Cytolytic Nanopores into Antimicrobial Fractal Ruptures by a Single Side Chain Mutation

artículo científico publicado en 2021

Ternary structure reveals mechanism of a membrane diacylglycerol kinase

artículo científico publicado en 2015

The MemProtMD database: a resource for membrane-embedded protein structures and their lipid interactions

scientific article published on 01 January 2019

The TatC component of the twin-arginine protein translocase functions as an obligate oligomer

artículo científico publicado en 2015

The centriolar protein CPAP G-box: an amyloid fibril in a single domain

artículo científico publicado en 2015

The energetics of protein-lipid interactions as viewed by molecular simulations

artículo científico publicado en 2020

The molecular basis for an allosteric inhibition of K-flux gating in K channels

artículo científico publicado en 2019

The pore structure and gating mechanism of K2P channels.

artículo científico publicado en 2011

The response of the tandem pore potassium channel TASK-3 (K(2P)9.1) to voltage: gating at the cytoplasmic mouth.

artículo científico publicado en 2009

The role of interfacial lipids in stabilizing membrane protein oligomers.

artículo científico publicado en 2017

The selectivity, voltage-dependence and acid sensitivity of the tandem pore potassium channel TASK-1: contributions of the pore domains.

artículo científico publicado en 2007

The structural basis of ZMPSTE24-dependent laminopathies

artículo científico publicado en 2013

The structural basis of lipid scrambling and inactivation in the endoplasmic reticulum scramblase TMEM16K

scientific article published on 02 September 2019

Water and hydrophobic gates in ion channels and nanopores

artículo científico publicado en 2018

Lista de obras de

A BEST example of channel structure annotation by molecular simulation.

A Coarse Grained Model for a Lipid Membrane with Physiological Composition and Leaflet Asymmetry

A Mass-Spectrometry-Based Approach to Distinguish Annular and Specific Lipid Binding to Membrane Proteins

A bipartite structural organization defines the SERINC family of HIV-1 restriction factors

A conserved tryptophan at the membrane-water interface acts as a gatekeeper for Kir6.2/SUR1 channels and causes neonatal diabetes when mutated.

A heuristic derived from analysis of the ion channel structural proteome permits the rapid identification of hydrophobic gates

A leucine zipper motif essential for gating of hyperpolarization-activated channels.

A lipid gating mechanism for the channel-forming O antigen ABC transporter

Activation gating of hERG potassium channels: S6 glycines are not required as gating hinges.

An outer-pore gate modulates the pharmacology of the TMEM16A channel

Assembling the Tat protein translocase

Atomistic mechanism of transmembrane helix association

Balancing Force Field Protein-Lipid Interactions To Capture Transmembrane Helix-Helix Association

Biophysical and computational studies of membrane penetration by the GRP1 pleckstrin homology domain.

CG2AT2: an Enhanced Fragment-Based Approach for Serial Multi-scale Molecular Dynamics Simulations

Calmodulin Regulates Human Ether à Go-Go 1 (hEAG1) Potassium Channels through Interactions of the Eag Domain with the Cyclic Nucleotide Binding Homology Domain

Characterizing Membrane Association and Periplasmic Transfer of Bacterial Lipoproteins through Molecular Dynamics Simulations

Complete structure of the chemosensory array core signalling unit in an E. coli minicell strain

Computational studies of membrane proteins: from sequence to structure to simulation

Conformational dynamics of a G protein-coupled receptor helix 8 in lipid membranes

Convergence and Sampling in Determining Free Energy Landscapes for Membrane Protein Association.

Cryo-EM Structures of CusA Reveal a Mechanism of Metal-Ion Export

Crystal structure of undecaprenyl-pyrophosphate phosphatase and its role in peptidoglycan biosynthesis.

Deciphering ion transport and ATPase coupling in the intersubunit tunnel of KdpFABC

Dimerization of the EphA1 receptor tyrosine kinase transmembrane domain: Insights into the mechanism of receptor activation.

Direct gating of ATP-activated ion channels (P2X2 receptors) by lipophilic attachment at the outer end of the second transmembrane domain

Drug block of the hERG potassium channel: insight from modeling.

Dynamics of an LPS translocon induced by substrate and an antimicrobial peptide

From Coarse Grained to Atomistic: A Serial Multiscale Approach to Membrane Protein Simulations

High-resolution reconstruction of a Jumbo-bacteriophage infecting capsulated bacteria using hyperbranched tail fibers

Identification and assessment of cardiolipin interactions with inner membrane proteins

In Situ Structure of an Intact Lipopolysaccharide-Bound Bacterial Surface Layer

Insight into the mechanism of inactivation and pH sensitivity in potassium channels from molecular dynamics simulations.

Insights into Membrane Protein-Lipid Interactions from Free Energy Calculations

Insights into bacterial cell division from a structure of EnvC bound to the FtsX periplasmic domain

Interaction of lipids with the neurotensin receptor 1.

Interactions of a Bacterial Cu(I)-ATPase with a Complex Lipid Environment

Interactions of the EphA2 Kinase Domain with PIPs in Membranes: Implications for Receptor Function. ⬇️

Ion-blocking sites of the Kir2.1 channel revealed by multiscale modeling.

Lipid binding attenuates channel closure of the outer membrane protein OmpF ⬇️

Lipidbook: a public repository for force-field parameters used in membrane simulations.

Lipopolysaccharide is inserted into the outer membrane through an intramembrane hole, a lumen gate, and the lateral opening of LptD.

Mechanism of lipid droplet formation by the yeast Sei1/Ldb16 Seipin complex

Mechanistic Insight into Human ether-à-go-go-related Gene (hERG) K+ Channel Deactivation Gating from the Solution Structure of the EAG Domain ⬇️

MemProtMD: Automated Insertion of Membrane Protein Structures into Explicit Lipid Membranes.

Molecular mechanisms for drug interactions with hERG that cause long QT syndrome.

Molecular modeling and simulation studies of ion channel structures, dynamics and mechanisms.

Molecular simulation approaches to membrane proteins.

Multiple lipid binding sites determine the affinity of PH domains for phosphoinositide-containing membranes

Multiscale simulations reveal conserved patterns of lipid interactions with aquaporins.

New insights into KATP channel gene mutations and neonatal diabetes mellitus

PIP(2)-binding site in Kir channels: definition by multiscale biomolecular simulations.

Peptidoglycan biosynthesis is driven by lipid transfer along enzyme-substrate affinity gradients

Sharing Data from Molecular Simulations

Side pockets provide the basis for a new mechanism of Kv channel-specific inhibition.

Simulation-based prediction of phosphatidylinositol 4,5-bisphosphate binding to an ion channel.

Simulations of the BM2 proton channel transmembrane domain from influenza virus B

Structural Analysis of the G-Box Domain of the Microcephaly Protein CPAP Suggests a Role in Centriole Architecture

Structural analysis of P. falciparum KAHRP and PfEMP1 complexes with host erythrocyte spectrin suggests a model for cytoadherent knob protrusions.

Structural basis for outer membrane lipopolysaccharide insertion

Structural basis for substrate specificity and regulation of nucleotide sugar transporters in the lipid bilayer

Structural basis of lipoprotein signal peptidase II action and inhibition by the antibiotic globomycin

Structural basis of outer membrane protein insertion by the BAM complex

Structural basis of proton-coupled potassium transport in the KUP family

Structural biology of Tat protein transport

Structural determinants for high-affinity block of hERG potassium channels.

Structural insights into the mechanism of the membrane integral N-acyltransferase step in bacterial lipoprotein synthesis

Structure and dynamics of the E. coli chemotaxis core signaling complex by cryo-electron tomography and molecular simulations

Structure and function of the Escherichia coli Tol-Pal stator protein TolR.

Structure and mechanism of bactericidal mammalian perforin-2, an ancient agent of innate immunity

Structure of the TatC core of the twin-arginine protein transport system

Structures of monomeric and oligomeric forms of the Toxoplasma gondii perforin-like protein 1.

Substrate-triggered position switching of TatA and TatB during Tat transport in Escherichia coli

Switching Cytolytic Nanopores into Antimicrobial Fractal Ruptures by a Single Side Chain Mutation

Ternary structure reveals mechanism of a membrane diacylglycerol kinase

The MemProtMD database: a resource for membrane-embedded protein structures and their lipid interactions

The TatC component of the twin-arginine protein translocase functions as an obligate oligomer

The centriolar protein CPAP G-box: an amyloid fibril in a single domain

The energetics of protein-lipid interactions as viewed by molecular simulations