Lista de obras - Matteo Masetti - Dominio Público Uruguay

An Integrated Markov State Model and Path Metadynamics Approach To Characterize Drug Binding Processes

scientific article published on 05 September 2019

An automated docking protocol for hERG channel blockers

artículo científico publicado en 2013

Analytical electrostatics for biomolecules: beyond the generalized Born approximation

artículo científico publicado en 2006

Atomic-Level Characterization of the Chain-Flipping Mechanism in Fatty-Acids Biosynthesis

artículo científico publicado en 2016

Binding Residence Time through Scaled Molecular Dynamics: A Prospective Application to hDAAO Inhibitors

artículo científico publicado en 2018

Collecting and assessing human lactate dehydrogenase-A conformations for structure-based virtual screening

artículo científico publicado en 2013

Combining Dyad Protonation and Active Site Plasticity in BACE-1 Structure-Based Drug Design ⬇️

artículo científico publicado el 10 de mayo de 2012

Computational design and discovery of "minimally structured" hERG blockers.

artículo científico publicado en 2012

Conduction and Gating Properties of the TRAAK Channel from Molecular Dynamics Simulations with Different Force Fields

artículo científico publicado en 2020

Conformational SERS Classification of K-Ras Point Mutations for Cancer Diagnostics

Conformational SERS Classification of K-Ras Point Mutations for Cancer Diagnostics.

artículo científico publicado en 2017

Covalent inhibitors of fatty acid amide hydrolase: a rationale for the activity of piperidine and piperazine aryl ureas.

artículo científico publicado en 2011

Data-Driven Molecular Dynamics: A Multifaceted Challenge

scientific article published on 18 September 2020

Density functional studies on the Nazarov reaction involving cyclic systems

artículo científico publicado en 2006

Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data.

artículo científico publicado en 2017

Dynamic Docking: A Paradigm Shift in Computational Drug Discovery

artículo científico publicado en 2017

Exploring complex protein-ligand recognition mechanisms with coarse metadynamics

artículo científico publicado en 2009

Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics Simulations

artículo científico publicado en 2018

Identification of N-acylhydrazone derivatives as novel lactate dehydrogenase A inhibitors.

artículo científico publicado en 2015

Implicit solvent methods for free energy estimation.

artículo científico publicado en 2014

Innentitelbild: Conformational SERS Classification of K-Ras Point Mutations for Cancer Diagnostics (Angew. Chem. 9/2017)

Inside Cover: Conformational SERS Classification of K-Ras Point Mutations for Cancer Diagnostics (Angew. Chem. Int. Ed. 9/2017)

Insights into Ligand-Protein Binding from Local Mechanical Response.

artículo científico

Ion conduction through the hERG potassium channel

artículo científico publicado en 2012

Kinetic and thermochemical study of the antioxidant activity of sulfur-containing analogues of vitamin E

Mechanistic insights into Pin1 peptidyl-prolyl cis-trans isomerization from umbrella sampling simulations

artículo científico publicado en 2014

Modeling HERG and its interactions with drugs: recent advances in light of current potassium channel simulations

artículo científico publicado en 2008

Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studies

artículo científico publicado en 2008

Molecular mechanics and dynamics: numerical tools to sample the configuration space

artículo científico publicado en 2014

Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics

artículo científico publicado en 2018

Protein Flexibility in Drug Discovery: From Theory to Computation

artículo científico

Protein Tunnels: The Case of Urease Accessory Proteins

artículo científico publicado en 2017

Protein dynamics of the HIF-2α PAS-B domain upon heterodimerization and ligand binding

artículo científico publicado en 2014

QT prolongation through hERG K(+) channel blockade: current knowledge and strategies for the early prediction during drug development

artículo científico publicado en 2005

Revealing DNA interactions with exogenous agents by surface-enhanced Raman scattering.

artículo científico publicado en 2014

Role of Molecular Dynamics and Related Methods in Drug Discovery.

artículo científico publicado en 2016

Structural and Kinetic Characterization of the Intrinsically Disordered Protein SeV NTAIL through Enhanced Sampling Simulations.

artículo científico publicado en 2017

Substrate binding process and mechanistic functioning of type 1 11β-hydroxysteroid dehydrogenase from enhanced sampling methods

artículo científico publicado en 2011

Targeting the Protein Tunnels of the Urease Accessory Complex: A Theoretical Investigation

artículo científico publicado en 2020

Theoretical Insights into the Mechanism of Carbon Monoxide (CO) Release from CO-Releasing Molecules

artículo científico publicado en 2012

Three-dimensional model of the human aromatase enzyme and density functional parameterization of the iron-containing protoporphyrin IX for a molecular dynamics study of heme-cysteinato cytochromes.

artículo científico publicado en 2006

Lista de obras de Matteo Masetti

An Integrated Markov State Model and Path Metadynamics Approach To Characterize Drug Binding Processes

An automated docking protocol for hERG channel blockers

Analytical electrostatics for biomolecules: beyond the generalized Born approximation

Atomic-Level Characterization of the Chain-Flipping Mechanism in Fatty-Acids Biosynthesis

Binding Residence Time through Scaled Molecular Dynamics: A Prospective Application to hDAAO Inhibitors

Collecting and assessing human lactate dehydrogenase-A conformations for structure-based virtual screening

Combining Dyad Protonation and Active Site Plasticity in BACE-1 Structure-Based Drug Design ⬇️

Computational design and discovery of "minimally structured" hERG blockers.

Conduction and Gating Properties of the TRAAK Channel from Molecular Dynamics Simulations with Different Force Fields

Conformational SERS Classification of K-Ras Point Mutations for Cancer Diagnostics

Conformational SERS Classification of K-Ras Point Mutations for Cancer Diagnostics.

Covalent inhibitors of fatty acid amide hydrolase: a rationale for the activity of piperidine and piperazine aryl ureas.

Data-Driven Molecular Dynamics: A Multifaceted Challenge

Density functional studies on the Nazarov reaction involving cyclic systems

Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data.

Dynamic Docking: A Paradigm Shift in Computational Drug Discovery

Exploring complex protein-ligand recognition mechanisms with coarse metadynamics

Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics Simulations

Identification of N-acylhydrazone derivatives as novel lactate dehydrogenase A inhibitors.

Implicit solvent methods for free energy estimation.

Innentitelbild: Conformational SERS Classification of K-Ras Point Mutations for Cancer Diagnostics (Angew. Chem. 9/2017)

Inside Cover: Conformational SERS Classification of K-Ras Point Mutations for Cancer Diagnostics (Angew. Chem. Int. Ed. 9/2017)

Insights into Ligand-Protein Binding from Local Mechanical Response.

Ion conduction through the hERG potassium channel

Kinetic and thermochemical study of the antioxidant activity of sulfur-containing analogues of vitamin E

Mechanistic insights into Pin1 peptidyl-prolyl cis-trans isomerization from umbrella sampling simulations

Modeling HERG and its interactions with drugs: recent advances in light of current potassium channel simulations

Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studies

Molecular mechanics and dynamics: numerical tools to sample the configuration space

Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics

Protein Flexibility in Drug Discovery: From Theory to Computation

Protein Tunnels: The Case of Urease Accessory Proteins

Protein dynamics of the HIF-2α PAS-B domain upon heterodimerization and ligand binding

QT prolongation through hERG K(+) channel blockade: current knowledge and strategies for the early prediction during drug development

Revealing DNA interactions with exogenous agents by surface-enhanced Raman scattering.

Role of Molecular Dynamics and Related Methods in Drug Discovery.

Structural and Kinetic Characterization of the Intrinsically Disordered Protein SeV NTAIL through Enhanced Sampling Simulations.

Substrate binding process and mechanistic functioning of type 1 11β-hydroxysteroid dehydrogenase from enhanced sampling methods

Targeting the Protein Tunnels of the Urease Accessory Complex: A Theoretical Investigation

Theoretical Insights into the Mechanism of Carbon Monoxide (CO) Release from CO-Releasing Molecules

Three-dimensional model of the human aromatase enzyme and density functional parameterization of the iron-containing protoporphyrin IX for a molecular dynamics study of heme-cysteinato cytochromes.