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)

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 (BIOCOMP, 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 (BSB, 2008)

Modeling the electrostatic potential of asymmetric lipopolysaccharide membranes: The MEMPOT algorithm implemented in DelPhi. - Roberta P. Dias; Lin Li 003; Thereza A. Soares; Emil Alexov (J. Comput. Chem., 2014)

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., 2017)

Molecular Simulation in Latin America: Coming of Age. - Thereza A. Soares; Habibah A. Wahab (J. Chem. Inf. Model., 2019)

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)

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)

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)

Outlook on the Development and Application of Molecular Simulations in Latin America. - Thereza A. Soares; Habibah A. Wahab (J. Chem. Inf. Model., 2020)

Advancing Women in Chemistry. - Zoe Cournia; Thereza A. Soares; Habibah A. Wahab; Rommie E. Amaro (J. Chem. Inf. Model., 2021)

Computational Chemistry in Asia. - Guo-Wei Wei 001; Thereza A. Soares; Habibah A. Wahab; Renxiao Wang (J. Chem. Inf. Model., 2021)

Bias Amplification in Gender, Gender Identity, and Geographical Affiliation. - Michele Cascella; 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)

Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape. - Denys E. S. Santos; Kaline Coutinho; Thereza A. Soares (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 001; Kenneth M. Merz Jr. (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)

Computational Chemistry in Asia. - Guo-Wei Wei 001; Thereza A. Soares; Habibah A. Wahab; Feng Zhu 004 (J. Chem. Inf. Model., 2022)

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., 2023)

Editorial: Editing DNA and RNA through Computations. - Giulia Palermo; Thereza A. Soares (J. Chem. Inf. Model., 2023)

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)

Enhancing Coarse-Grained Models through Machine Learning. - Tarak Karmakar; Thereza A. Soares; Kenneth M. Merz Jr. (J. Chem. Inf. Model., 2024)

Editorial: Machine Learning in Materials Science. - Kenneth M. Merz Jr.; Yee-Siew Choong; Zoe Cournia; Olexandr Isayev; Thereza A. Soares; Guo-Wei Wei 001; Feng Zhu 004 (J. Chem. Inf. Model., 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., 2024)

Computational Chemistry in the Global South: A Latin American Perspective. - Sergio Pantano; Luciana Capece; Laura Gagliardi; Kenneth M. Merz Jr.; Victor S. Batista; Thereza A. Soares (J. Chem. Inf. Model., 2025)