Thereza A. Soares

Publication Activity (10 Years)

Years Active: 2005-2024
Publications (10 Years): 19

Top Topics

Surface Curvature

Computational Chemistry

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

Publications

Kenneth M. Merz Jr., Yee-Siew Choong, Zoe Cournia, Olexandr Isayev, Thereza A. Soares, Guo-Wei Wei, Feng Zhu
Editorial: Machine Learning in Materials Science. J. Chem. Inf. Model. 64 (10) (2024)
Ronaldo C. Prati, Bruno S. M. Rodrigues, Iberis Aragão, Thereza A. Soares, Marcos G. Quiles, Juarez L. F. Da Silva
The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling. J. Chem. Inf. Model. 64 (4) (2024)
Tarak Karmakar, Thereza A. Soares, Kenneth M. Merz Jr.
Enhancing Coarse-Grained Models through Machine Learning. J. Chem. Inf. Model. 64 (8) (2024)
Giulia Palermo, Thereza A. Soares
Editorial: Editing DNA and RNA through Computations. J. Chem. Inf. Model. 63 (24) (2023)
Thereza A. Soares, Zoe Cournia, Kevin J. Naidoo, Rommie E. Amaro, Habibah A. Wahab, Kenneth M. Merz Jr.
Guidelines for Reporting Molecular Dynamics Simulations in JCIM Publications. J. Chem. Inf. Model. 63 (11) (2023)
Zoe Cournia, Thereza A. Soares, Habibah A. Wahab, Rommie E. Amaro
Celebrating Diversity, Equity, Inclusion, and Respect in Computational and Theoretical Chemistry. J. Chem. Inf. Model. 62 (24) (2022)
Thereza A. Soares, Ariane Nunes-Alves, Angelica Mazzolari, Fiorella Ruggiu, Guo-Wei Wei, Kenneth M. Merz Jr.
The (Re)-Evolution of Quantitative Structure-Activity Relationship (QSAR) Studies Propelled by the Surge of Machine Learning Methods. J. Chem. Inf. Model. 62 (22) (2022)
Michele Cascella, Thereza A. Soares
Bias Amplification in Gender, Gender Identity, and Geographical Affiliation. J. Chem. Inf. Model. 62 (24) (2022)
Guo-Wei Wei, Thereza A. Soares, Habibah A. Wahab, Feng Zhu
Computational Chemistry in Asia. J. Chem. Inf. Model. 62 (21) (2022)
Denys E. S. Santos, Kaline Coutinho, Thereza A. Soares
Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape. J. Chem. Inf. Model. 62 (19) (2022)
Alexsander C. Vendite, Thereza A. Soares, Kaline Coutinho
by ZIF Nanoparticles: The Case of ZIF-8. J. Chem. Inf. Model. 62 (24) (2022)
Guo-Wei Wei, Thereza A. Soares, Habibah A. Wahab, Renxiao Wang
Computational Chemistry in Asia. J. Chem. Inf. Model. 61 (2) (2021)
Zoe Cournia, Thereza A. Soares, Habibah A. Wahab, Rommie E. Amaro
Advancing Women in Chemistry. J. Chem. Inf. Model. 61 (11) (2021)
Kenneth M. Merz Jr., Rommie E. Amaro, Zoe Cournia, Matthias Rarey, Thereza A. Soares, Alexander Tropsha, Habibah A. Wahab, Renxiao Wang
Editorial: Method and Data Sharing and Reproducibility of Scientific Results. J. Chem. Inf. Model. 60 (12) (2020)
Victor H. Rusu, Denys E. S. Santos, Marcelo Depólo Polêto, Marcelo Galheigo, Antônio Tadeu A. Gomes, Hugo Verli, Thereza A. Soares, Roberto D. Lins
Rotational Profiler: A Fast, Automated, and Interactive Server to Derive Torsional Dihedral Potentials for Classical Molecular Simulations. J. Chem. Inf. Model. 60 (12) (2020)
Thereza A. Soares, Habibah A. Wahab
Outlook on the Development and Application of Molecular Simulations in Latin America. J. Chem. Inf. Model. 60 (2) (2020)
Denys E. S. Santos, Frederico J. S. Pontes, Roberto D. Lins, Kaline Coutinho, Thereza A. Soares
SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces. J. Chem. Inf. Model. 60 (2) (2020)
Thereza A. Soares, Habibah A. Wahab
Molecular Simulation in Latin America: Coming of Age. J. Chem. Inf. Model. 59 (9) (2019)
Denys E. S. Santos, Laercio Pol-Fachin, Roberto D. Lins, Thereza A. Soares
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. 57 (9) (2017)
Roberta P. Dias, Lin Li, Thereza A. Soares, Emil Alexov
Modeling the electrostatic potential of asymmetric lipopolysaccharide membranes: The MEMPOT algorithm implemented in DelPhi. J. Comput. Chem. 35 (19) (2014)
Diego E. B. Gomes, Roberto D. Lins, Pedro Geraldo Pascutti, Tjerk P. Straatsma, Thereza A. Soares
Molecular Models to Emulate Confinement Effects on the Internal Dynamics of Organophosphorous Hydrolase. BSB (2008)
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
Northwest Trajectory Analysis Capability: A Platform for Enhancing Biophysics Analysis. BIOCOMP (2008)
Thereza A. Soares, Philippe H. Hünenberger, Mika A. Kastenholz, Vincent Kräutler, Thomas Lenz, Roberto D. Lins, Chris Oostenbrink, Wilfred F. van Gunsteren
An improved nucleic acid parameter set for the GROMOS force field. J. Comput. Chem. 26 (7) (2005)