Literature DB >> 26598336

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

Natércia F Brás1, Marta A S Perez1, Pedro A Fernandes1, Pedro J Silva2, Maria J Ramos1.   

Abstract

Year:  2011        PMID： 26598336     DOI： 10.1021/ct200309v

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN： 1549-9618            Impact factor:   6.006


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  6 in total

1.  Analyses of cobalt-ligand and potassium-ligand bond lengths in metalloproteins: trends and patterns.

Authors:  Natércia F Brás; António J M Ribeiro; Marina Oliveira; Nathália M Paixão; Juan A Tamames; Pedro A Fernandes; Maria J Ramos
Journal:  J Mol Model       Date:  2014-05-22       Impact factor: 1.810

2.  Calculating bond dissociation energies of X-H (X=C, N, O, S) bonds of aromatic systems via density functional theory: a detailed comparison of methods.

Authors:  Nguyen Quang Trung; Adam Mechler; Nguyen Thi Hoa; Quan V Vo
Journal:  R Soc Open Sci       Date:  2022-06-08       Impact factor: 3.653

3.  Transmembrane Protease Serine 2 Proteolytic Cleavage of the SARS-CoV-2 Spike Protein: A Mechanistic Quantum Mechanics/Molecular Mechanics Study to Inspire the Design of New Drugs To Fight the COVID-19 Pandemic.

Authors:  Luís M C Teixeira; João T S Coimbra; Maria João Ramos; Pedro Alexandrino Fernandes
Journal:  J Chem Inf Model       Date:  2022-05-12       Impact factor: 6.162

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

Authors:  Carlos E P Bernardo; Nicholas P Bauman; Piotr Piecuch; Pedro J Silva
Journal:  J Mol Model       Date:  2013-11-13       Impact factor: 1.810

5.  Conformational diversity induces nanosecond-timescale chemical disorder in the HIV-1 protease reaction pathway.

Authors:  Ana Rita Calixto; Maria João Ramos; Pedro Alexandrino Fernandes
Journal:  Chem Sci       Date:  2019-06-11       Impact factor: 9.825

6.  On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition Error.

Authors:  Ángel Vidal Vidal; Luis Carlos de Vicente Poutás; Olalla Nieto Faza; Carlos Silva López
Journal:  Molecules       Date:  2019-10-22       Impact factor: 4.411
  6 in total

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