List of works - Diego Prada-Gracia

A comparative analysis of clustering algorithms: O2 migration in truncated hemoglobin I from transition networks.

scientific article

Accounting for the kinetics in order parameter analysis: lessons from theoretical models and a disordered peptide

scientific article published in November 2012

Application of computational methods for anticancer drug discovery, design, and optimization

scientific article published on 30 November 2016

Cell-Permeable Bak BH3 Peptide Induces Chemosensitization of Hematologic Malignant Cells

scientific article published on 30 November 2020

Consensus for the Fip35 folding mechanism?

scientific article

Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory

scientific article published on 28 August 2008

Expanding the Structural Diversity of DNA Methyltransferase Inhibitors

scientific article published on 27 December 2020

Exploring the free energy landscape: from dynamics to networks and back

scientific article

Impact of Lipid Composition and Receptor Conformation on the Spatio-temporal Organization of μ-Opioid Receptors in a Multi-component Plasma Membrane Model

scientific article

Macro and nano scale modelling of water-water interactions at ambient and low temperature: relaxation and residence times.

scientific article published on 19 January 2016

Mesoscopic model for free-energy-landscape analysis of DNA sequences ⬇️

scientific article published on 09 August 2012

New perspectives on the computational characterization of the kinetics of binding-unbinding in drug design: implications for novel therapies

scientific article published in November 2016

Structure and dynamics of water in crowded environments slows down peptide conformational changes

scientific article published on 01 July 2014

Structure-dynamics relationship in coherent transport through disordered systems

scientific article published in January 2013

The quest for self-consistency in hydrogen bond definitions

scientific article published on 01 August 2013

Towards a microscopic description of the free-energy landscape of water

scientific article published on 01 October 2012

Water structure-forming capabilities are temperature shifted for different models.

scientific article

List of works by Diego Prada-Gracia

A comparative analysis of clustering algorithms: O2 migration in truncated hemoglobin I from transition networks.

Accounting for the kinetics in order parameter analysis: lessons from theoretical models and a disordered peptide

Application of computational methods for anticancer drug discovery, design, and optimization

Cell-Permeable Bak BH3 Peptide Induces Chemosensitization of Hematologic Malignant Cells

Consensus for the Fip35 folding mechanism?

Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory

Expanding the Structural Diversity of DNA Methyltransferase Inhibitors

Exploring the free energy landscape: from dynamics to networks and back

Impact of Lipid Composition and Receptor Conformation on the Spatio-temporal Organization of μ-Opioid Receptors in a Multi-component Plasma Membrane Model

Macro and nano scale modelling of water-water interactions at ambient and low temperature: relaxation and residence times.

Mesoscopic model for free-energy-landscape analysis of DNA sequences ⬇️

New perspectives on the computational characterization of the kinetics of binding-unbinding in drug design: implications for novel therapies

Structure and dynamics of water in crowded environments slows down peptide conformational changes

Structure-dynamics relationship in coherent transport through disordered systems

The quest for self-consistency in hydrogen bond definitions

Towards a microscopic description of the free-energy landscape of water

Water structure-forming capabilities are temperature shifted for different models.