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TÍTULO: Halogen bonding in halocarbon-protein complexes and computational tools for rational drug design
AUTORES: Costa, PJ; Nunes, Rafael ; Vila Vicosa, D;
PUBLICAÇÃO: 2019, FONTE: EXPERT OPINION ON DRUG DISCOVERY, VOLUME: 14, NÚMERO: 8
INDEXADO EM: Scopus WOS CrossRef: 10
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TÍTULO: Tackling halogenated species in biomolecular systems with force field methods: MD sampling and PBSA solvation energies  Full Text
AUTORES: Costa, PJ; Vila Vicosa, D; Nunes, Rafael ;
PUBLICAÇÃO: 2019, FONTE: Joint 12th EBSA European Biophysics Congress / 10th IUPAP International Conference on Biological Physics (ICBP) in EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, VOLUME: 48
INDEXADO EM: WOS
3
TÍTULO: Evaluation of different computational approaches to measure water permeabilities in Aquaporins  Full Text
AUTORES: Magalhaes, PR; Vila Vicosa, D; Machuqueiro, MM; Victor, BL;
PUBLICAÇÃO: 2019, FONTE: Joint 12th EBSA European Biophysics Congress / 10th IUPAP International Conference on Biological Physics (ICBP) in EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, VOLUME: 48
INDEXADO EM: WOS
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TÍTULO: Improved modeling of halogen-protein interactions in biomolecular simulations using a GROMOS force field  Full Text
AUTORES: Nunes, Rafael ; Vila Vicosa, D; Machuqueiro, M; Costa, PJ;
PUBLICAÇÃO: 2019, FONTE: Joint 12th EBSA European Biophysics Congress / 10th IUPAP International Conference on Biological Physics (ICBP) in EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, VOLUME: 48
INDEXADO EM: WOS
5
TÍTULO: PypKa: A flexible Poisson-Boltzmann-based python API for pKa calculations  Full Text
AUTORES: Reis, PBPS; Vila Vicosa, D; Rocchia, W; Machuqueiro, M;
PUBLICAÇÃO: 2019, FONTE: Joint 12th EBSA European Biophysics Congress / 10th IUPAP International Conference on Biological Physics (ICBP) in EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, VOLUME: 48
INDEXADO EM: WOS
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TÍTULO: pH Replica Exchange simulations of pHLIP peptides  Full Text
AUTORES: Silva, TFD; Vila Vicosa, D; Machuqueiro, M;
PUBLICAÇÃO: 2019, FONTE: Joint 12th EBSA European Biophysics Congress / 10th IUPAP International Conference on Biological Physics (ICBP) in EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, VOLUME: 48
INDEXADO EM: WOS
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TÍTULO: Folding of cyclic peptides stabilized by halogen bonds  Full Text
AUTORES: Vila Vicosa, D; Nunes, Rafael ; Costa, PJ;
PUBLICAÇÃO: 2019, FONTE: Joint 12th EBSA European Biophysics Congress / 10th IUPAP International Conference on Biological Physics (ICBP) in EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, VOLUME: 48
INDEXADO EM: WOS
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TÍTULO: Tackling Halogenated Species with PBSA: Effect of Emulating the sigma-Hole  Full Text
AUTORES: Nunes, Rafael ; Vila Vicosa, D; Costa, PJ;
PUBLICAÇÃO: 2019, FONTE: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, VOLUME: 15, NÚMERO: 7
INDEXADO EM: WOS CrossRef: 4
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TÍTULO: Biomolecular Simulations of Halogen Bonds with a GROMOS Force Field  Full Text
AUTORES: Nunes, Rafael ; Vila Vicosa, D; Machuqueiro, M; Costa, PJ;
PUBLICAÇÃO: 2018, FONTE: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, VOLUME: 14, NÚMERO: 10
INDEXADO EM: Scopus WOS CrossRef: 9
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