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List of works by Diogo Vila-Viçosa

A pH Replica Exchange Scheme in the Stochastic Titration Constant-pH MD Method

scientific article published on 03 April 2019

A simulated intermediate state for folding and aggregation provides insights into ΔN6 β2-microglobulin amyloidogenic behavior

scientific article

A tale of two tails: The importance of unstructured termini in the aggregation pathway of β2-microglobulin.

scientific article published on 26 July 2017

Biomolecular Simulations of Halogen Bonds with a GROMOS Force Field

scientific article published on 28 September 2018

Boron complexes of aromatic ring fused iminopyrrolyl ligands: synthesis, structure, and luminescence properties

scientific article published in October 2016

Can self-assembly of copper(ii) picolinamide building blocks be controlled?

Conformational study of GSH and GSSG using constant-pH molecular dynamics simulations

scientific article published on 12 June 2013

Constant-pH MD Simulations of DMPA/DMPC Lipid Bilayers

scientific article published on 20 November 2015

Constant-pH MD Simulations of an Oleic Acid Bilayer

scientific article published on 27 April 2015

Coordination-driven self-assembly of thiocyanate complexes of Co(ii), Ni(ii) and Cu(ii) with picolinamide: a structural and DFT study

Differential targeting of membrane lipid domains by caffeic acid and its ester derivatives

scientific article published on 5 December 2017

Dinuclear Zinc-N-Heterocyclic Carbene Complexes for Either the Controlled Ring-Opening Polymerization of Lactide or the Controlled Degradation of Polylactide Under Mild Conditions

Halogen bonding in halocarbon-protein complexes and computational tools for rational drug design

scientific article published on 27 May 2019

Improved Protocol to Tackle the pH Effects on Membrane-Inserting Peptides

scientific article published on 11 June 2021

Insights on the Mechanism of Action of INH-C10 as an Antitubercular Prodrug.

scientific article published in November 2017

Luminescent Di- and Trinuclear Boron Complexes Based on Aromatic Iminopyrrolyl Spacer Ligands: Synthesis, Characterization, and Application in OLEDs

scientific article published on 12 May 2015

Membrane-Induced p Ka Shifts in wt-pHLIP and Its L16H Variant

scientific article published on 17 May 2018

Protonation of DMPC in a Bilayer Environment Using a Linear Response Approximation

scientific article published on 01 May 2014

Reversibility of prion misfolding: insights from constant-pH molecular dynamics simulations.

scientific article

Role of Counterions in Constant-pH Molecular Dynamics Simulations of PAMAM Dendrimers

scientific article published on 19 February 2018

Sugar-based bactericides targeting phosphatidylethanolamine-enriched membranes

scientific article published in Nature Communications

Tackling Halogenated Species with PBSA: Effect of Emulating the σ-Hole

scientific article published on 14 June 2019

Targeting Type 2 Diabetes with C-Glucosyl Dihydrochalcones as Selective Sodium Glucose Co-Transporter 2 (SGLT2) Inhibitors: Synthesis and Biological Evaluation

scientific article published on 18 January 2017

The impact of using single atomistic long range cutoff schemes with the GROMOS 54A7 force field

Treatment of Ionic Strength in Biomolecular Simulations of Charged Lipid Bilayers

scientific article published on 13 November 2014

Violet-blue emitting 2-(N-alkylimino)pyrrolyl organoboranes: Synthesis, structure and luminescent properties

Why a diaminopyrrolic tripodal receptor binds mannosides in acetonitrile but not in water?

scientific article published on 3 July 2014

Wittig Reaction: Domino Olefination and Stereoselectivity DFT Study. Synthesis of the Miharamycins' Bicyclic Sugar Moiety.

scientific article

pK(a) Values of Titrable Amino Acids at the Water/Membrane Interface

scientific article published on 16 February 2016

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