Lista de obras -

A method to predict blood-brain barrier permeability of drug-like compounds using molecular dynamics simulations

artículo científico publicado en 2014

A role for loop F in modulating GABA binding affinity in the GABA(A) receptor.

artículo científico publicado en 2012

An Electrostatic Funnel in the GABA-Binding Pathway

artículo científico publicado en 2016

Asynchronous Reciprocal Coupling of Martini 2.2 Coarse-Grained and CHARMM36 All-Atom Simulations in an Automated Multiscale Framework

artículo científico publicado en 2022

Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field

artículo científico publicado en 2018

Computational Lipidomics of the Neuronal Plasma Membrane.

artículo científico publicado en 2017

GABAA receptor target of tetramethylenedisulfotetramine

artículo científico publicado en 2014

Identification of a possible secondary picrotoxin-binding site on the GABA(A) receptor.

artículo científico publicado en 2013

Identification of critical amino acids within the nucleoprotein of Tacaribe virus important for anti-interferon activity.

artículo científico publicado en 2013

Lipid composition dictates serum stability of reconstituted high-density lipoproteins: implications for in vivo applications.

artículo científico publicado en 2018

MemSurfer: A Tool for Robust Computation and Characterization of Curved Membranes

scientific article published on 31 October 2019

Molecular Dynamics Simulations Reveal the Conformational Flexibility of Lipid II and Its Loose Association with the Defensin Plectasin in the Staphylococcus aureus Membrane.

artículo científico publicado en 2016

Pharmacological characterization of the neurotrophic sesquiterpene jiadifenolide reveals a non-convulsant signature and potential for progression in neurodegenerative disease studies

artículo científico publicado en 2018

Predicting a Drug's Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data.

artículo científico publicado en 2017

Re-directing bacterial microcompartment systems to enhance recombinant expression of lysis protein E from bacteriophage ϕX174 in Escherichia coli.

artículo científico publicado en 2017

Self-assembly of a simple membrane protein: coarse-grained molecular dynamics simulations of the influenza M2 channel.

artículo científico publicado en 2008

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

artículo científico publicado en 2009

The Free Energy of Small Solute Permeation through the Escherichia coli Outer Membrane Has a Distinctly Asymmetric Profile.

artículo científico publicado en 2016

The biodistribution and pharmacokinetics of the oxime acetylcholinesterase reactivator RS194B in guinea pigs

artículo científico publicado en 2017

ddcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field

artículo científico publicado en 2020

Lista de obras de

A method to predict blood-brain barrier permeability of drug-like compounds using molecular dynamics simulations

A role for loop F in modulating GABA binding affinity in the GABA(A) receptor.

An Electrostatic Funnel in the GABA-Binding Pathway

Asynchronous Reciprocal Coupling of Martini 2.2 Coarse-Grained and CHARMM36 All-Atom Simulations in an Automated Multiscale Framework

Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field

Computational Lipidomics of the Neuronal Plasma Membrane.

GABAA receptor target of tetramethylenedisulfotetramine

Identification of a possible secondary picrotoxin-binding site on the GABA(A) receptor.

Identification of critical amino acids within the nucleoprotein of Tacaribe virus important for anti-interferon activity.

Lipid composition dictates serum stability of reconstituted high-density lipoproteins: implications for in vivo applications.

MemSurfer: A Tool for Robust Computation and Characterization of Curved Membranes

Molecular Dynamics Simulations Reveal the Conformational Flexibility of Lipid II and Its Loose Association with the Defensin Plectasin in the Staphylococcus aureus Membrane.

Pharmacological characterization of the neurotrophic sesquiterpene jiadifenolide reveals a non-convulsant signature and potential for progression in neurodegenerative disease studies

Predicting a Drug's Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data.

Re-directing bacterial microcompartment systems to enhance recombinant expression of lysis protein E from bacteriophage ϕX174 in Escherichia coli.

Self-assembly of a simple membrane protein: coarse-grained molecular dynamics simulations of the influenza M2 channel.

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

The Free Energy of Small Solute Permeation through the Escherichia coli Outer Membrane Has a Distinctly Asymmetric Profile.

The biodistribution and pharmacokinetics of the oxime acetylcholinesterase reactivator RS194B in guinea pigs

ddcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field