Thereza A. Soares

27 papers Journal 25Unranked 2
YearRankTypeTitle / Venue / Authors
2026 J jnl
Beyond Summary: Reviews That Shape the Field of Computational Molecular Sciences.
J. Chem. Inf. Model.
Thereza A. Soares, Kenneth M. Merz Jr.
2025 J jnl
Computational Chemistry in the Global South: A Latin American Perspective.
J. Chem. Inf. Model.
Sergio Pantano, Luciana Capece, Laura Gagliardi, Kenneth M. Merz Jr., Victor S. Batista, Thereza A. Soares
2025 J jnl
Reflections on the 65 Years of the
J. Chem. Inf. Model.
Thereza A. Soares, Kenneth M. Merz Jr.
2024 J jnl
EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning.
J. Chem. Inf. Model.
Ganna Gryn'ova, Tristan Bereau, Carolin Müller, Pascal Friederich, Rebecca C. Wade, Ariane Nunes-Alves, Thereza A. Soares, Kenneth M. Merz Jr.
2024 J jnl
Editorial: Machine Learning in Materials Science.
J. Chem. Inf. Model.
Kenneth M. Merz Jr., Yee-Siew Choong, Zoe Cournia, Olexandr Isayev, Thereza A. Soares, Guo-Wei Wei, Feng Zhu
2024 J jnl
Enhancing Coarse-Grained Models through Machine Learning.
J. Chem. Inf. Model.
Tarak Karmakar, Thereza A. Soares, Kenneth M. Merz Jr.
2024 J jnl
The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling.
J. Chem. Inf. Model.
Ronaldo C. Prati, Bruno S. M. Rodrigues, Iberis Aragão, Thereza A. Soares, Marcos G. Quiles, Juarez L. F. Da Silva
2023 J jnl
Editorial: Editing DNA and RNA through Computations.
J. Chem. Inf. Model.
Giulia Palermo, Thereza A. Soares
2023 J jnl
Guidelines for Reporting Molecular Dynamics Simulations in JCIM Publications.
J. Chem. Inf. Model.
Thereza A. Soares, Zoe Cournia, Kevin J. Naidoo, Rommie E. Amaro, Habibah A. Wahab, Kenneth M. Merz Jr.
2022 J jnl
Bias Amplification in Gender, Gender Identity, and Geographical Affiliation.
J. Chem. Inf. Model.
Michele Cascella, Thereza A. Soares
2022 J jnl
Celebrating Diversity, Equity, Inclusion, and Respect in Computational and Theoretical Chemistry.
J. Chem. Inf. Model.
Zoe Cournia, Thereza A. Soares, Habibah A. Wahab, Rommie E. Amaro
2022 J jnl
Computational Chemistry in Asia.
J. Chem. Inf. Model.
Guo-Wei Wei, Thereza A. Soares, Habibah A. Wahab, Feng Zhu
2022 J jnl
Surface Assessment
J. Chem. Inf. Model.
Denys E. S. Santos, Kaline Coutinho, Thereza A. Soares
2022 J jnl
The (Re)-Evolution of Quantitative Structure-Activity Relationship (QSAR) Studies Propelled by the Surge of Machine Learning Methods.
J. Chem. Inf. Model.
Thereza A. Soares, Ariane Nunes-Alves, Angelica Mazzolari, Fiorella Ruggiu, Guo-Wei Wei, Kenneth M. Merz Jr.
2022 J jnl
The Effect of Surface Composition on the Selective Capture of Atmospheric CO
J. Chem. Inf. Model.
Alexsander C. Vendite, Thereza A. Soares, Kaline Coutinho
2021 J jnl
Advancing Women in Chemistry.
J. Chem. Inf. Model.
Zoe Cournia, Thereza A. Soares, Habibah A. Wahab, Rommie E. Amaro
2021 J jnl
Computational Chemistry in Asia.
J. Chem. Inf. Model.
Guo-Wei Wei, Thereza A. Soares, Habibah A. Wahab, Renxiao Wang
2020 J jnl
Editorial: Method and Data Sharing and Reproducibility of Scientific Results.
J. Chem. Inf. Model.
Kenneth M. Merz Jr., Rommie E. Amaro, Zoe Cournia, Matthias Rarey, Thereza A. Soares, Alexander Tropsha, Habibah A. Wahab, Renxiao Wang
2020 J jnl
Outlook on the Development and Application of Molecular Simulations in Latin America.
J. Chem. Inf. Model.
Thereza A. Soares, Habibah A. Wahab
2020 J jnl
Rotational Profiler: A Fast, Automated, and Interactive Server to Derive Torsional Dihedral Potentials for Classical Molecular Simulations.
J. Chem. Inf. Model.
Victor H. Rusu, Denys E. S. Santos, Marcelo Depólo Polêto, Marcelo Galheigo, Antônio Tadeu A. Gomes, Hugo Verli, Thereza A. Soares, Roberto D. Lins
2020 J jnl
SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces.
J. Chem. Inf. Model.
Denys E. S. Santos, Frederico J. S. Pontes, Roberto D. Lins, Kaline Coutinho, Thereza A. Soares
2019 J jnl
Molecular Simulation in Latin America: Coming of Age.
J. Chem. Inf. Model.
Thereza A. Soares, Habibah A. Wahab
2017 J jnl
Polymyxin Binding to the Bacterial Outer Membrane Reveals Cation Displacement and Increasing Membrane Curvature in Susceptible but Not in Resistant Lipopolysaccharide Chemotypes.
J. Chem. Inf. Model.
Denys E. S. Santos, Laercio Pol-Fachin, Roberto D. Lins, Thereza A. Soares
2014 J jnl
Modeling the electrostatic potential of asymmetric lipopolysaccharide membranes: The MEMPOT algorithm implemented in DelPhi.
J. Comput. Chem.
Roberta P. Dias, Lin Li, Thereza A. Soares, Emil Alexov
2008 — conf
Molecular Models to Emulate Confinement Effects on the Internal Dynamics of Organophosphorous Hydrolase.
BSB
Diego Enry Barreto Gomes, Roberto D. Lins, Pedro Geraldo Pascutti, Tjerk P. Straatsma, Thereza A. Soares
2008 — conf
Northwest Trajectory Analysis Capability: A Platform for Enhancing Biophysics Analysis.
BIOCOMP
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
2005 J jnl
An improved nucleic acid parameter set for the GROMOS force field.
J. Comput. Chem.
Thereza A. Soares, Philippe H. Hünenberger, Mika A. Kastenholz, Vincent Kräutler, Thomas Lenz, Roberto D. Lins, Chris Oostenbrink, Wilfred F. van Gunsteren