The Effect of Surface Composition on the Selective Capture of Atmospheric CO2 by ZIF Nanoparticles: The Case of ZIF‑8 von Vendite, Alexsander C., Soares, Thereza A., Coutinho, Kaline

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Editorial: Editing DNA and RNA through Computations von Palermo, Giulia, Soares, Thereza A.

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Bias Amplification in Gender, Gender Identity, and Geographical Affiliation von Cascella, Michele, Soares, Thereza A.

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Exploring the Molecular Dynamics of a Lipid‑A Vesicle at the Atom Level: Morphology and Permeation Mechanism von Santos, Denys E. S., De Nicola, Antonio, dos Santos, Vinicius F., Milano, Giuseppe, Soares, Thereza A.

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The (Re)-Evolution of Quantitative Structure–Activity Relationship (QSAR) Studies Propelled by the Surge of Machine Learning Methods von Soares, Thereza A., Nunes-Alves, Ariane, Mazzolari, Angelica, Ruggiu, Fiorella, Wei, Guo-Wei, Merz, Kenneth

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Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape von Santos, Denys E. S., Coutinho, Kaline, Soares, Thereza A.

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Computational Chemistry in Asia von Wei, Guo-Wei, Soares, Thereza A., Wahab, Habibah, Zhu, Feng

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The Effect of Surface Composition on the Selective Capture of Atmospheric CO 2 by ZIF Nanoparticles: The Case of ZIF-8 von Vendite, Alexsander C, Soares, Thereza A, Coutinho, Kaline

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Toward Chemically Resolved Computer Simulations of Dynamics and Remodeling of Biological Membranes von Soares, Thereza A, Vanni, Stefano, Milano, Giuseppe, Cascella, Michele

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Aggregation of Lipid A Variants: A Hybrid Particle-Field Model von De Nicola, Antonio, Soares, Thereza A., Santos, Denys E.S., Bore, Sigbjørn Løland, Sevink, G.J. Agur, Cascella, Michele, Milano, Giuseppe

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Antimicrobial peptide induced colloidal transformations in bacteria-mimetic vesicles: Combining in silico tools and experimental methods von Freire, Rafael V.M., Pillco-Valencia, Yeny, da Hora, Gabriel C.A., Ramstedt, Madeleine, Sandblad, Linda, Soares, Thereza A., Salentinig, Stefan

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Accelerating Lipid Flip-Flop at Low Concentrations: A General Mechanism for Membrane Binding Peptides von Carrer, Manuel, Nielsen, Josefine Eilsø, Cezar, Henrique Musseli, Lund, Reidar, Cascella, Michele, Soares, Thereza A.

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Celebrating Diversity, Equity, Inclusion, and Respect in Computational and Theoretical Chemistry von Cournia, Zoe, Soares, Thereza A, Wahab, Habibah A, Amaro, Rommie E

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Editorial: Machine Learning in Materials Science von Merz, Kenneth M., Choong, Yee Siew, Cournia, Zoe, Isayev, Olexandr, Soares, Thereza A., Wei, Guo-Wei, Zhu, Feng

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Advancing Women in Chemistry von Cournia, Zoe, Soares, Thereza A., Wahab, Habibah A., Amaro, Rommie E.

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Enhancing Coarse-Grained Models through Machine Learning von Karmakar, Tarak, Soares, Thereza A., Merz, Kenneth M.

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Computational Chemistry in Asia von Wei, Guo-Wei, Soares, Thereza A, Wahab, Habibah, Wang, Renxiao

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Interfacial structurization between triolein and water from pH and buffer ions von Frigerio, Matteo, V. M. Freire, Rafael, Soares, Thereza A., Amenitsch, Heinz, Leser, Martin E., Salentinig, Stefan

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A Glycam-Based Force Field for Simulations of Lipopolysaccharide Membranes: Parametrization and Validation von Kirschner, Karl N, Lins, Roberto D, Maass, Astrid, Soares, Thereza A

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A combined experimental and computational study of novel nanocage-based metal-organic frameworks for drug delivery von Liu, Jian-Qiang, Li, Xue-Feng, Gu, Chu-Ying, da Silva, Júlio C S, Barros, Amanda L, Alves, Jr, Severino, Li, Bao-Hong, Ren, Fei, Batten, Stuart R, Soares, Thereza A

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