Thereza A Soares (T A Soares, Thereza Soares)

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 40

Top Venues

Journal of chemical information and modeling

ACS bio & med chem Au

RSC medicinal chemistry

The Journal of chemical physics

University of São Paulo

Universidade Federal de Pernambuco (MSC)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of São Paulo Jun 01 2020

Brazil

Full Professor (Professor Titular) :: Department of Chemistry

Universidade Federal de Pernambuco Aug 01 2009 - May 31 2020

Brazil

Associate Professor :: Department de Química Fundamental

Pacific Northwest National Laboratory Sep 01 2005 - Nov 30 2009

United States

Research Scientist Level III :: Computational Sciences & Mathematics Division

École Polytechnique Fédérale de Lausanne Jul 01 2004 - Apr 01 2005

Switzerland

Associate Researcher :: Institute of Chemical Sciences and Engineering

Eidgenössische Technische Hochschule Zürich Feb 01 2001 - Dec 31 2003

Switzerland

Associated Researcher :: Institute of Physical Chemistry

Education History

Universidade Federal de Pernambuco May 01 1994 - Jan 01 1996

Brazil

MSC :: Departamento de Química Funamental

Universidade Federal de Pernambuco Mar 01 1989 - Feb 01 1994

Brazil

BSC

Publications

Tarak Karmakar, Thereza A Soares, Kenneth M Merz
Enhancing Coarse-Grained Models through Machine Learning. Journal of chemical information and modeling 64 (8) (2024)
Ronaldo C Prati, Bruno S M Rodrigues, Iberis Aragão, Thereza A Soares, Marcos Gonçalves 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. Journal of chemical information and modeling 64 (4) (2024)
Tarak Karmakar, Thereza A Soares, Kenneth M Merz
Enhancing Coarse-Grained Models through Machine Learning. Journal of chemical information and modeling 64 (8) (2024)
Ronaldo C Prati, Bruno S M Rodrigues, Iberis Aragão, Thereza A Soares, Marcos Gonçalves 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. Journal of chemical information and modeling 64 (4) (2024)
Ganna Gryn'ova, Tristan Bereau, Carolin Müller, Pascal Friederich, Rebecca C Wade, Ariane Nunes-Alves, Thereza A Soares, Kenneth Merz
EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning. Journal of chemical information and modeling 64 (15) (2024)
Ronaldo C Prati, Bruno S M Rodrigues, Iberis Aragão, Thereza A Soares, Marcos Gonçalves 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. Journal of chemical information and modeling (2024)
Tarak Karmakar, Thereza A Soares, Kenneth M Merz
Enhancing Coarse-Grained Models through Machine Learning. Journal of chemical information and modeling 64 (8) (2024)
Kenneth M Merz, Yee Siew Choong, Zoe Cournia, Olexandr Isayev, Thereza A Soares, Guo-Wei Wei, Jian Zhang
Editorial: Machine Learning in Materials Science. Journal of chemical information and modeling 64 (10) (2024)
Ronaldo C Prati, Bruno S M Rodrigues, Iberis Aragão, Thereza A Soares, Marcos Gonçalves 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. Journal of chemical information and modeling 64 (4) (2024)
Giulia Palermo, Thereza A Soares
Editorial: Editing DNA and RNA through Computations. Journal of chemical information and modeling 63 (24) (2023)
Giulia Palermo, Thereza A Soares
Editorial: Editing DNA and RNA through Computations. Journal of chemical information and modeling 63 (24) (2023)
Thereza A Soares, Zoe Cournia, Kevin J Naidoo, Rommie Elizabeth Amaro, Habibah Abdul Wahab, Kenneth M Merz
Guidelines for Reporting Molecular Dynamics Simulations in JCIM Publications. Journal of chemical information and modeling (2023)
Manuel Carrer, Josefine Eilsø Nielsen, Henrique Musseli Cezar, Reidar Lund, Michele Cascella, Thereza A Soares
Accelerating Lipid Flip-Flop at Low Concentrations: A General Mechanism for Membrane Binding Peptides. The journal of physical chemistry letters (2023)
Denys E S Santos, Antonio De Nicola, Vinicius F Dos Santos, Giuseppe Milano, Thereza A Soares
Exploring the Molecular Dynamics of a Lipid-A Vesicle at the Atom Level: Morphology and Permeation Mechanism. The journal of physical chemistry. B (2023)
Larissa G Maciel, Matheus Vitor Ferreira Ferraz, Andrew A de Oliveira, Roberto Dias Lins Neto, Janaína V Dos Anjos, Rafael Victorio Carvalho Guido, Thereza A Soares
Inhibition of 3-Hydroxykynurenine Transaminase from Aedes aegypti and Anopheles gambiae : A Mosquito-Specific Target to Combat the Transmission of Arboviruses. ACS bio & med chem Au 3 (2) (2023)
Larissa G Maciel, Matheus Vitor Ferreira Ferraz, Andrew A de Oliveira, Roberto Dias Lins Neto, Janaína V Dos Anjos, Rafael Victorio Carvalho Guido, Thereza A Soares
Inhibition of 3-Hydroxykynurenine Transaminase from Aedes aegypti and Anopheles gambiae : A Mosquito-Specific Target to Combat the Transmission of Arboviruses. ACS bio & med chem Au 3 (2) (2023)
Alexsander C Vendite, Thereza A Soares, Kaline Coutinho
The Effect of Surface Composition on the Selective Capture of Atmospheric CO 2 by ZIF Nanoparticles: The Case of ZIF-8. Journal of chemical information and modeling (2022)
Thereza A Soares, Ariane Nunes-Alves, Angelica Mazzolari, Fiorella Ruggiu, Guo-Wei Wei, Kenneth M Merz
The (Re)-Evolution of Quantitative Structure-Activity Relationship (QSAR) Studies Propelled by the Surge of Machine Learning Methods. Journal of chemical information and modeling 62 (22) (2022)
Guo-Wei Wei, Thereza A Soares, Habibah Abdul Wahab, Jian Zhang
Computational Chemistry in Asia. Journal of chemical information and modeling 62 (21) (2022)
Zoe Cournia, Thereza A Soares, Habibah Abdul Wahab, Rommie Elizabeth Amaro
Celebrating Diversity, Equity, Inclusion, and Respect in Computational and Theoretical Chemistry. Journal of chemical information and modeling 62 (24) (2022)
Michele Cascella, Thereza A Soares
Bias Amplification in Gender, Gender Identity, and Geographical Affiliation. Journal of chemical information and modeling (2022)
Denys E S Santos, Kaline Coutinho, Thereza A Soares
Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape. Journal of chemical information and modeling 62 (19) (2022)
Zoe Cournia, Thereza A Soares, Habibah Abdul Wahab, Rommie Elizabeth Amaro
Celebrating Diversity, Equity, Inclusion, and Respect in Computational and Theoretical Chemistry. Journal of chemical information and modeling 62 (24) (2022)
Guo-Wei Wei, Thereza A Soares, Habibah Abdul Wahab, Ren-Xiao Wang
Computational Chemistry in Asia. Journal of chemical information and modeling 61 (2) (2021)
Kenneth M Merz, Rommie Elizabeth Amaro, Zoe Cournia, Matthias Rarey, Thereza A Soares, Alexander Trospsha, Habibah Abdul Wahab, Ren-Xiao Wang
Editorial: Method and Data Sharing and Reproducibility of Scientific Results. Journal of chemical information and modeling 60 (12) (2021)
Thereza A Soares, Habibah Abdul Wahab
Outlook on the Development and Application of Molecular Simulations in Latin America. Journal of chemical information and modeling 60 (2) (2021)
Andresa Messias, Denys E S Santos, Frederico J S Pontes, Thereza A Soares
The tug of war between Al3+ and Na+ for order-disorder transitions in lipid-A membranes. Physical chemistry chemical physics : PCCP 23 (28) (2021)
Zoe Cournia, Thereza A Soares, Habibah Abdul Wahab, Rommie Elizabeth Amaro
Advancing Women in Chemistry. Journal of chemical information and modeling 61 (11) (2021)
Victor H Rusu, Denys E S Santos, Marcelo Depolo Polêto, Marcelo M Galheigo, Antônio T A Gomes, Hugo Verli, Thereza A Soares, Roberto Dias Lins Neto
Rotational Profiler: A Fast, Automated, and Interactive Server to Derive Torsional Dihedral Potentials for Classical Molecular Simulations. Journal of chemical information and modeling 60 (12) (2020)
Edoardo Apra, Eric J Bylaska, Wibe A de Jong, Niranjan Govind, Karol Kowalski, T P Straatsma, Marat Valiev, H J J van Dam, Yuri Alexeev, J Anchell, V Anisimov, F W Aquino, R Atta-Fynn, Jochen Autschbach, Nicholas P Bauman, J C Becca, D E Bernholdt, K Bhaskaran-Nair, S Bogatko, P Borowski, J Boschen, J Brabec, A Bruner, E Cauët, Y Chen, Gennady N Chuev, Christopher J Cramer, J Daily, M J O Deegan, Thom H Dunning, Michel Dupuis, K G Dyall, G I Fann, S A Fischer, A Fonari, H Früchtl, Soumen Ghosh, J Garza, N Gawande, Soumen Ghosh, K Glaesemann, Andreas W Götz, Jeff R Hammond, Volkhard Helms, E D Hermes, K Hirao, So Hirata, M Jacquelin, Lasse Jensen, B G Johnson, Hannes Jónsson, R A Kendall, M Klemm, Rika Kobayashi, V Konkov, S Krishnamoorthy, M Krishnan, Z Lin, R D Lins, R J Littlefield, Andrew James Logsdail, Kenneth Lopata, W Ma, A V Marenich, Jorge M Del Campo, Daniel Mejía-Rodríguez, J E Moore, J M Mullin, Takahito Nakajima, D R Nascimento, J A Nichols, P J Nichols, J Nieplocha, A Otero-de-la-Roza, B Palmer, Ajay Panyala, Teerapong Pirojsirikul, Bo Peng, Roberto Peverati, J Pittner, L Pollack, Ryan M Richard, P Sadayappan, George C Schatz, W A Shelton, D W Silverstein, D M A Smith, Thereza A Soares, Duo Song, Marcel Swart, H L Taylor, G S Thomas, V Tipparaju, Donald G Truhlar, K Tsemekhman, T Van Voorhis, Á Vázquez-Mayagoitia, Prakash Verma, O Villa, A Vishnu, K D Vogiatzis, Dunyou Wang, J H Weare, Mark J Williamson, T L Windus, K Woliński, A T Wong, Qin Wu, C Yang, Q Yu, M Zacharias, Zhiyong Zhang, Yan Zhao, R J Harrison
NWChem: Past, present, and future. The Journal of chemical physics 152 (18) (2020)
Larissa G Maciel, Andrey da S Barbosa, Edilson B de Alencar-Filho, Thereza A Soares, Janaína V Dos Anjos
A second generation of 1,2,4-oxadiazole derivatives with enhanced solubility for inhibition of 3-hydroxykynurenine transaminase (HKT) from Aedes aegypti. RSC medicinal chemistry 12 (2) (2020)
Andresa Messias, Denys E S Santos, Frederico J S Pontes, Filipe da Silva Lima, Thereza A Soares
Out of Sight, Out of Mind: The Effect of the Equilibration Protocol on the Structural Ensembles of Charged Glycolipid Bilayers. Molecules (Basel, Switzerland) 25 (21) (2020)
Denys E S Santos, Danyang Li, Madeleine Ramstedt, Julien E Gautrot, Thereza A Soares
Conformational Dynamics and Responsiveness of Weak and Strong Polyelectrolyte Brushes: Atomistic Simulations of Poly(dimethyl aminoethyl methacrylate) and Poly(2-(methacryloyloxy)ethyl trimethylammonium chloride). Langmuir : the ACS journal of surfaces and colloids 35 (14) (2019)
Thereza A Soares, Habibah Abdul Wahab
Molecular Simulation in Latin America: Coming of Age. Journal of chemical information and modeling 59 (9) (2019)
Janilson J S Júnior, Thereza A Soares, Laércio Pol-Fachin, Dijanah C Machado, Victor H Rusu, Juliana P Aguiar, Claudio Gabriel Rodrigues
Alpha-hemolysin nanopore allows discrimination of the microcystins variants. RSC advances 9 (26) (2019)
Denys E S Santos, Frederico J S Pontes, Roberto Dias Lins Neto, Kaline Coutinho, Thereza A Soares
SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces. Journal of chemical information and modeling 60 (2) (2019)
G C A da Hora, N L Archilha, J L S Lopes, D M Müller, K Coutinho, R Itri, Thereza A Soares
Membrane negative curvature induced by a hybrid peptide from pediocin PA-1 and plantaricin 149 as revealed by atomistic molecular dynamics simulations. Soft matter 12 (43) (2018)
Denys E S Santos, Laércio Pol-Fachin, Roberto Dias Lins Neto, 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. Journal of chemical information and modeling 57 (9) (2017)
L N Silva, G C A Da Hora, Thereza A Soares, M S Bojer, H Ingmer, A J Macedo, D S Trentin
Myricetin protects Galleria mellonella against Staphylococcus aureus infection and inhibits multiple virulence factors. Scientific reports 7 (1) (2017)
Esra Bozkurt, Thereza A Soares, Ursula Rothlisberger
Can Biomimetic Zinc Compounds Assist a (3 + 2) Cycloaddition Reaction? A Theoretical Perspective. Journal of chemical theory and computation 13 (12) (2017)

Thereza A Soares.css-eqlu8i{font-size:small;padding-left:4px;} (T A Soares, Thereza Soares)

Publication Activity (10 Years)

Top Topics

Top Venues

Thereza A Soares (T A Soares, Thereza Soares)