Thereza A. Soares

According to our database, Thereza A. Soares authored at least 24 papers between 2005 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling.

Ronaldo C. Prati, Bruno S. M. Rodrigues, Iberis Aragão, Thereza A. Soares, Marcos G. Quiles, Juarez L. F. Da Silva

J. Chem. Inf. Model., February, 2024

Editorial: Machine Learning in Materials Science.

Kenneth M. Merz Jr., Yee-Siew Choong, Zoe Cournia, Olexandr Isayev, Thereza A. Soares, Guo-Wei Wei, Feng Zhu

J. Chem. Inf. Model., 2024

Enhancing Coarse-Grained Models through Machine Learning.

Tarak Karmakar, Thereza A. Soares, Kenneth M. Merz Jr.

J. Chem. Inf. Model., 2024

EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning.

Ganna Gryn'ova, Tristan Bereau, Carolin Müller, Pascal Friederich, Rebecca C. Wade, Ariane Nunes-Alves, Thereza A. Soares, Kenneth M. Merz Jr.

J. Chem. Inf. Model., 2024

2023

Editorial: Editing DNA and RNA through Computations.

Giulia Palermo, Thereza A. Soares

J. Chem. Inf. Model., December, 2023

Guidelines for Reporting Molecular Dynamics Simulations in JCIM Publications.

Thereza A. Soares, Zoe Cournia, Kevin J. Naidoo, Rommie E. Amaro, Habibah A. Wahab, Kenneth M. Merz Jr.

J. Chem. Inf. Model., June, 2023

2022

Computational Chemistry in Asia.

Guo-Wei Wei, Thereza A. Soares, Habibah A. Wahab, Feng Zhu

J. Chem. Inf. Model., 2022

The Effect of Surface Composition on the Selective Capture of Atmospheric CO₂ by ZIF Nanoparticles: The Case of ZIF-8.

Alexsander C. Vendite, Thereza A. Soares, Kaline Coutinho

J. Chem. Inf. Model., 2022

The (Re)-Evolution of Quantitative Structure-Activity Relationship (QSAR) Studies Propelled by the Surge of Machine Learning Methods.

Thereza A. Soares, Ariane Nunes-Alves, Angelica Mazzolari, Fiorella Ruggiu, Guo-Wei Wei, Kenneth M. Merz Jr.

J. Chem. Inf. Model., 2022

Surface Assessment <i>via</i> Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape.

Denys E. S. Santos, Kaline Coutinho, Thereza A. Soares

J. Chem. Inf. Model., 2022

Celebrating Diversity, Equity, Inclusion, and Respect in Computational and Theoretical Chemistry.

Zoe Cournia, Thereza A. Soares, Habibah A. Wahab, Rommie E. Amaro

J. Chem. Inf. Model., 2022

Bias Amplification in Gender, Gender Identity, and Geographical Affiliation.

Michele Cascella, Thereza A. Soares

J. Chem. Inf. Model., 2022

2021

Computational Chemistry in Asia.

Guo-Wei Wei, Thereza A. Soares, Habibah A. Wahab, Renxiao Wang

J. Chem. Inf. Model., 2021

Advancing Women in Chemistry.

Zoe Cournia, Thereza A. Soares, Habibah A. Wahab, Rommie E. Amaro

J. Chem. Inf. Model., 2021

2020

Outlook on the Development and Application of Molecular Simulations in Latin America.

Thereza A. Soares, Habibah A. Wahab

J. Chem. Inf. Model., 2020

SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces.

Denys E. S. Santos, Frederico J. S. Pontes, Roberto D. Lins, Kaline Coutinho, Thereza A. Soares

J. Chem. Inf. Model., 2020

Rotational Profiler: A Fast, Automated, and Interactive Server to Derive Torsional Dihedral Potentials for Classical Molecular Simulations.

Victor H. Rusu, Denys E. S. Santos, Marcelo Depólo Polêto, Marcelo Galheigo, Antônio Tadeu A. Gomes, Hugo Verli, Thereza A. Soares, Roberto D. Lins

J. Chem. Inf. Model., 2020

Editorial: Method and Data Sharing and Reproducibility of Scientific Results.

Kenneth M. Merz Jr., Rommie E. Amaro, Zoe Cournia, Matthias Rarey, Thereza A. Soares, Alexander Tropsha, Habibah A. Wahab, Renxiao Wang

J. Chem. Inf. Model., 2020

2019

Molecular Simulation in Latin America: Coming of Age.

Thereza A. Soares, Habibah A. Wahab

J. Chem. Inf. Model., 2019

2017

Polymyxin Binding to the Bacterial Outer Membrane Reveals Cation Displacement and Increasing Membrane Curvature in Susceptible but Not in Resistant Lipopolysaccharide Chemotypes.

Denys E. S. Santos, Laercio Pol-Fachin, Roberto D. Lins, Thereza A. Soares

J. Chem. Inf. Model., September, 2017

2014

Modeling the electrostatic potential of asymmetric lipopolysaccharide membranes: The MEMPOT algorithm implemented in DelPhi.

Roberta P. Dias, Lin Li, Thereza A. Soares, Emil Alexov

J. Comput. Chem., 2014

2008

Molecular Models to Emulate Confinement Effects on the Internal Dynamics of Organophosphorous Hydrolase.

Diego Enry Barreto Gomes, Roberto D. Lins, Pedro Geraldo Pascutti, Tjerk P. Straatsma, Thereza A. Soares

Proceedings of the Advances in Bioinformatics and Computational Biology, 2008

Northwest Trajectory Analysis Capability: A Platform for Enhancing Biophysics Analysis.

Elena S. Peterson, Eric G. Stephan, Abbie Corrigan, Roberto D. Lins, Thereza A. Soares, Randy Scarberry, Stuart Rose, Leigh Williams, Canhai Lai, Terence Critchlow, Tjerk P. Straatsma

Proceedings of the International Conference on Bioinformatics & Computational Biology, 2008

2005

An improved nucleic acid parameter set for the GROMOS force field.

Thereza A. Soares, Philippe H. Hünenberger, Mika A. Kastenholz, Vincent Kräutler, Thomas Lenz, Roberto D. Lins, Chris Oostenbrink, Wilfred F. van Gunsteren

J. Comput. Chem., 2005