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Physical Chemistry Chemical Physics : PCCP|February 1, 2021
Molecular insights into the Patched1 drug efflux inhibitory activity of panicein A hydroquinone: a computational studySandra Kovachka, Giuliano Malloci, Attilio Vittorio Vargiu, et al.Microbiology (Reading, England)|March 27, 2023
Tripartite efflux pumps of the RND superfamily: what did we learn from computational studies?Mohd Athar, Silvia Gervasoni, Andrea Catte, et al.Molecules (Basel, Switzerland)|September 28, 2024
Force Fields, Quantum-Mechanical- and Molecular-Dynamics-Based Descriptors of Radiometal-Chelator ComplexesIşılay Öztürk, Silvia Gervasoni, Camilla Guccione, et al.The Journal of Physical Chemistry Letters|July 17, 2026
Predicting Biomolecular Interactions in the Next Decade: Physics-Based Methods Meet AI-Driven ApproachesRuqaiya Khalil, Elena Frasnetti, Han Kurt, et al.The Journal of Chemical Physics|October 15, 2013
Molecular recognition of DNA by ligands: roughness and complexity of the free energy profileWenwei Zheng, Attilio Vittorio Vargiu, Attlio Vittorio Vargiu, et al.The Journal of Physical Chemistry. B|September 2, 2009
Copper-1,10-phenanthroline complexes binding to DNA: structural predictions from molecular simulationsArturo Robertazzi, Attilio Vittorio Vargiu, Alessandra Magistrato, et al.Journal of Chemical Information and Modeling|February 22, 2024
Machine Learning Integrating Protein Structure, Sequence, and Dynamics to Predict the Enzyme Activity of Bovine Enterokinase VariantsNiccolo Alberto Elia Venanzi, Andrea Basciu, Attilio Vittorio Vargiu, et al.Communications Biology|October 6, 2022
A framework for dissecting affinities of multidrug efflux transporter AcrB to fluoroquinolonesJulia Vergalli, Hugo Chauvet, Francesco Oliva, et al.Molecules (Basel, Switzerland)|June 27, 2024
Promising Molecular Architectures for Two-Photon Probes in the Diagnosis of α-Synuclein AggregatesStefania Porcu, Riccardo Corpino, Carlo Maria Carbonaro, et al.Biochimica Et Biophysica Acta. Biomembranes|May 11, 2019
Molecular basis for the different interactions of congeneric substrates with the polyspecific transporter AcrBIvana Malvacio, Rosa Buonfiglio, Noemi D'Atanasio, et al.Pageof 3