List of works - Pedro Jorge Silva

A comparative density-functional study of the reaction mechanism of the O2-dependent coproporphyrinogen III oxidase

scientific article published on 11 January 2008

A tale of two acids: when arginine is a more appropriate acid than H3O+.

scientific article published in July 2010

A theoretical study of radical-only and combined radical/carbocationic mechanisms of arachidonic acid cyclooxygenation by prostaglandin H synthase

Accuracy of Density Functionals in the Prediction of Electronic Proton Affinities of Amino Acid Side Chains

scientific article published on 07 November 2011

Comparative density functional study of models for the reaction mechanism of uroporphyrinogen III synthase

scientific article

Computational Characterization of the Substrate-Binding Mode in Coproporphyrinogen III Oxidase ⬇️

scientific article published on February 3, 2011

Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibition

scientific article published on 10 July 2014

Computational exploration of the reaction mechanism of the Cu(+)-catalysed synthesis of indoles from N-aryl enaminones

scientific article

Computational improvement of small-molecule inhibitors of Bacillus anthracis protective antigen activation through isostere-based substitutions

scientific article published on 14 July 2020

Computational insights into the photochemical step of the reaction catalyzed by protochlorophylide oxidoreductase

article by Pedro Jorge Silva & Maria J. Ramos published 28 March 2011 in International Journal of Quantum Chemistry

Computational studies on the reactivity of substituted 1,2-dihydro-1,2-azaborines.

scientific article published in August 2009

Density-Functional Study of Mechanisms for the Cofactor-Free Decarboxylation Performed by Uroporphyrinogen III Decarboxylase

Erratum to: Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls

scholarly article published in Theoretical Chemistry Accounts

Evaluation of density functional methods on the geometric and energetic descriptions of species involved in Cu⁺-promoted catalysis

scientific article published on 13 November 2013

Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls

Inductive and resonance effects on the acidities of phenol, enols, and carbonyl alpha-hydrogens

scientific article

Influence of Alkyne and Azide Substituents on the Choice of the Reaction Mechanism of the Cu+-Catalyzed Addition of Azides to Iodoalkynes

scientific article published on 06 September 2018

Isolation and spectroscopic characterization of the membrane-bound nitrate reductase from Pseudomonas chlororaphis DSM 50135.

scientific article

Mechanistic pathways of mercury removal from the organomercurial lyase active site

scientific article published on 28 July 2015

On the prosthetic groups of the NiFe sulfhydrogenase from Pyrococcus furiosus: topology, structure, and temperature-dependent redox chemistry

scientific article published on 01 June 1999

Reaction mechanism of the vitamin K-dependent glutamate carboxylase: a computational study

scientific article

Refining the reaction mechanism of O2 towards its co-substrate in cofactor-free dioxygenases

scientific article (publication date: 2016)

Reinvestigation of the steady-state kinetics and physiological function of the soluble NiFe-hydrogenase I of Pyrococcus furiosus.

scientific article

Successes and failures of DFT functionals in acid/base and redox reactions of organic and biochemical interest

article

Two W-containing formate dehydrogenases (CO2-reductases) involved in syntrophic propionate oxidation by Syntrophobacter fumaroxidans.

scientific article published in June 2003

Unravelling the reaction mechanism of the reductive ring contraction of 1,2-pyridazines

scientific article published on 01 May 2012

Will 1,2-dihydro-1,2-azaborine-based drugs resist metabolism by cytochrome P450 compound I?

scientific article

With or without light: comparing the reaction mechanism of dark-operative protochlorophyllide oxidoreductase with the energetic requirements of the light-dependent protochlorophyllide oxidoreductase.

scientific article published on 2 September 2014

List of works by Pedro Jorge Silva

A comparative density-functional study of the reaction mechanism of the O2-dependent coproporphyrinogen III oxidase

A tale of two acids: when arginine is a more appropriate acid than H3O+.

A theoretical study of radical-only and combined radical/carbocationic mechanisms of arachidonic acid cyclooxygenation by prostaglandin H synthase

Accuracy of Density Functionals in the Prediction of Electronic Proton Affinities of Amino Acid Side Chains

Comparative density functional study of models for the reaction mechanism of uroporphyrinogen III synthase

Computational Characterization of the Substrate-Binding Mode in Coproporphyrinogen III Oxidase ⬇️

Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibition

Computational exploration of the reaction mechanism of the Cu(+)-catalysed synthesis of indoles from N-aryl enaminones

Computational improvement of small-molecule inhibitors of Bacillus anthracis protective antigen activation through isostere-based substitutions

Computational insights into the photochemical step of the reaction catalyzed by protochlorophylide oxidoreductase

Computational studies on the reactivity of substituted 1,2-dihydro-1,2-azaborines.

Density-Functional Study of Mechanisms for the Cofactor-Free Decarboxylation Performed by Uroporphyrinogen III Decarboxylase

Erratum to: Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls

Evaluation of density functional methods on the geometric and energetic descriptions of species involved in Cu⁺-promoted catalysis

Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls

Inductive and resonance effects on the acidities of phenol, enols, and carbonyl alpha-hydrogens

Influence of Alkyne and Azide Substituents on the Choice of the Reaction Mechanism of the Cu+-Catalyzed Addition of Azides to Iodoalkynes

Isolation and spectroscopic characterization of the membrane-bound nitrate reductase from Pseudomonas chlororaphis DSM 50135.

Mechanistic pathways of mercury removal from the organomercurial lyase active site

On the prosthetic groups of the NiFe sulfhydrogenase from Pyrococcus furiosus: topology, structure, and temperature-dependent redox chemistry

Reaction mechanism of the vitamin K-dependent glutamate carboxylase: a computational study

Refining the reaction mechanism of O2 towards its co-substrate in cofactor-free dioxygenases

Reinvestigation of the steady-state kinetics and physiological function of the soluble NiFe-hydrogenase I of Pyrococcus furiosus.

Successes and failures of DFT functionals in acid/base and redox reactions of organic and biochemical interest

Two W-containing formate dehydrogenases (CO2-reductases) involved in syntrophic propionate oxidation by Syntrophobacter fumaroxidans.

Unravelling the reaction mechanism of the reductive ring contraction of 1,2-pyridazines

Will 1,2-dihydro-1,2-azaborine-based drugs resist metabolism by cytochrome P450 compound I?

With or without light: comparing the reaction mechanism of dark-operative protochlorophyllide oxidoreductase with the energetic requirements of the light-dependent protochlorophyllide oxidoreductase.