List of works - Matteo Masetti

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.

scientific article published on 9 January 2013

Analytical electrostatics for biomolecules: beyond the generalized Born approximation

scientific article

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

scientific article published on 13 July 2016

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

scientific article published on 05 November 2018

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

scientific article published on 13 November 2013

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

scientific article

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

scientific article published on 09 December 2020

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

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

scientific article published on 12 January 2017

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

scientific article published on 8 September 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

scientific article published in March 2006

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

scientific article published on 30 May 2017

Dynamic Docking: A Paradigm Shift in Computational Drug Discovery

scientific article published on 22 November 2017

Exploring complex protein-ligand recognition mechanisms with coarse metadynamics

scientific article

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

scientific article published on 29 January 2018

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

scientific article

Implicit solvent methods for free energy estimation.

scientific article published on 25 August 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.

scientific article published on 30 August 2011

Ion conduction through the hERG potassium channel

scientific article

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

scientific article published on 11 August 2014

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

scientific article published on April 2008

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

scientific article published on April 2008

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

scientific article published on January 2014

Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics

scientific article published on 13 December 2018

Protein Flexibility in Drug Discovery: From Theory to Computation

scientific article published on 17 April 2015

Protein Tunnels: The Case of Urease Accessory Proteins

scientific article published on 5 April 2017

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

scientific article (publication date: 2014)

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

scientific article published in March 2005

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

scientific article published on 26 December 2014

Role of Molecular Dynamics and Related Methods in Drug Discovery.

scientific article

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

scientific article published on 19 September 2017

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

scientific article

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

scientific article published on 24 June 2020

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

scientific article published on 22 June 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.

scientific article published in March 2006

List of works by 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

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.