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List of works by Matteo Aldeghi

A graph representation of molecular ensembles for polymer property prediction

scientific article published in 2022

A molecular mechanism for transthyretin amyloidogenesis

scientific article published on 25 February 2019

Accurate Estimation of Ligand Binding Affinity Changes upon Protein Mutation

Accurate calculation of the absolute free energy of binding for drug molecules

scientific article

Application of an Integrated GPCR SAR-Modeling Platform To Explain the Activation Selectivity of Human 5-HT2C over 5-HT2B.

scientific article

Beyond Membrane Protein Structure: Drug Discovery, Dynamics and Difficulties

scientific article

Characterizing Interhelical Interactions of G-Protein Coupled Receptors with the Fragment Molecular Orbital Method

scientific article published on 09 March 2020

Fragment Molecular Orbital Method Applied to Lead Optimization of Novel Interleukin-2 Inducible T-Cell Kinase (ITK) Inhibitors.

scientific article published on 7 March 2016

Predicting Kinase Inhibitor Resistance: Physics-Based and Data-Driven Approaches

scientific article published on 13 August 2019

Predictions of Ligand Selectivity from Absolute Binding Free Energy Calculations

scientific article (publication date: 18 January 2017)

Selective targeting of the BRG/PB1 bromodomains impairs embryonic and trophoblast stem cell maintenance.

scientific article published on 13 November 2015

Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study

scientific article published on 8 August 2017

The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions.

scientific article published on 7 December 2015

The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations

scientific article published on 27 January 2020

Two- and three-dimensional rings in drugs.

scientific article

Using the fragment molecular orbital method to investigate agonist-orexin-2 receptor interactions

scientific article (publication date: 15 April 2016)

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