Personal information

Verified email domains

Brazil, Norway, United States

Activities

Employment (5)

University of São Paulo: São Paulo, São Paulo State, BR

2022-04-01 to present | Professor Titular (Department of Chemistry)
Employment
Source: Self-asserted source
Thereza A. Soares

Universidade Federal de Pernambuco: Recife, Pernambuco, BR

2009-08-01 to 2021-03-31 | Professor Associado (Department de Química Fundamental)
Employment
Source: Self-asserted source
Thereza A. Soares

Pacific Northwest National Laboratory: Richland, WA, US

2005-09-01 to 2009-11-30 | Research Scientist Level III (Computational Sciences & Mathematics Division)
Employment
Source: Self-asserted source
Thereza A. Soares

École Polytechnique Fédérale de Lausanne: Lausanne, VD, CH

2004-07-01 to 2005-04-01 | Associate Researcher (Institute of Chemical Sciences and Engineering)
Employment
Source: Self-asserted source
Thereza A. Soares

Eidgenössische Technische Hochschule Zürich: Zurich, ZH, CH

2001-02-01 to 2003-12-31 | Associated Researcher (Institute of Physical Chemistry)
Employment
Source: Self-asserted source
Thereza A. Soares

Education and qualifications (3)

Universidade Federal de Pernambuco/The Scripps Research Institute: Recife, PE, BR

1996-01-01 to 2001-02-01 | DSc. in Chemistry - Computational Chemistry (Departamento de Química Fundamental)
Education
Source: Self-asserted source
Thereza A. Soares

Universidade Federal de Pernambuco: Recife, PE, BR

1994-05-01 to 1996-01-01 | MSc. in Chemistry - Computational Chemistry (Departamento de Química Funamental)
Education
Source: Self-asserted source
Thereza A. Soares

Universidade Federal de Pernambuco: Recife, Pernambuco, BR

1989-03-01 to 1994-02-01 | BSc. in Biological Sciences
Education
Source: Self-asserted source
Thereza A. Soares

Professional activities (7)

American Chemical Society: Washington, DC, US

2020-01-01 to present | Associated Editor of the Journal of Chemical Information and Modeling
Invited position
Source: Self-asserted source
Thereza A. Soares

University of Oslo: Oslo, NO

2021-01-10 to 2026-01-10 | Adjunct Professor (Department of Chemistry/Hylleraas Centre for Quantum Sciences)
Invited position
Source: Self-asserted source
Thereza A. Soares

University of São Paulo: São Paulo, São Paulo State, BR

2021-02-28 to 2022 | Invited Visiting Professor (Institute of Physics)
Invited position
Source: Self-asserted source
Thereza A. Soares

University of Oslo: Oslo, NO

2020-02-12 to 2020-04-12 | Adjunct Professor (Department of Chemistry)
Invited position
Source: Self-asserted source
Thereza A. Soares

National Institute of Infectious Diseases: Tokyo, Tôkyô, JP

2019-01-07 to 2019-03-10 | JSPS Invitational Researcher Fellow (Dept. of Bacteriology I)
Invited position
Source: Self-asserted source
Thereza A. Soares

Umeå University: Umeå, SE

2016-06-10 to 2016-12-15 | Invited Professor (Department of Chemsitry)
Invited position
Source: Self-asserted source
Thereza A. Soares

Swiss Federal Institute of Technology Lausanne: Lausanne, Vaud, CH

2013-06-01 to 2013-08-31 | Professeur Invitée (Institute of Chemical Sciences and Engineering)
Invited position
Source: Self-asserted source
Thereza A. Soares

Works (50 of 94)

Items per page:
Page 1 of 2

Enhancing Coarse-Grained Models through Machine Learning

Journal of Chemical Information and Modeling
2024-04-22 | Journal article
Contributors: Tarak Karmakar; Thereza A. Soares; Kenneth M. Merz, Jr.
Source: check_circle
Crossref

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
2024-02-26 | Journal article
Contributors: Ronaldo C. Prati; Bruno S. M. Rodrigues; Iberis Aragão; Thereza A. Soares; Marcos G. Quiles; Juarez L. F. Da Silva
Source: check_circle
Crossref

Editorial: Editing DNA and RNA through Computations

Journal of Chemical Information and Modeling
2023-12-25 | Journal article
Contributors: Giulia Palermo; Thereza A. Soares
Source: check_circle
Crossref

Accelerating Lipid Flip-Flop at Low Concentrations: A General Mechanism for Membrane Binding Peptides

The Journal of Physical Chemistry Letters
2023-08-10 | Journal article
Contributors: Manuel Carrer; Josefine Eilsø Nielsen; Henrique Musseli Cezar; Reidar Lund; Michele Cascella; Thereza A. Soares
Source: check_circle
Crossref

Exploring the Molecular Dynamics of a Lipid-A Vesicle at the Atom Level: Morphology and Permeation Mechanism

The Journal of Physical Chemistry B
2023-08-03 | Journal article
Contributors: Denys E. S. Santos; Antonio De Nicola; Vinicius F. dos Santos; Giuseppe Milano; Thereza A. Soares
Source: check_circle
Crossref

Guidelines for Reporting Molecular Dynamics Simulations in JCIM Publications

Journal of Chemical Information and Modeling
2023-06-12 | Journal article
Contributors: Thereza A. Soares; Zoe Cournia; Kevin Naidoo; Rommie Amaro; Habibah Wahab; Kenneth M. Merz, Jr.
Source: check_circle
Crossref

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
2023-04-19 | Journal article
Contributors: Larissa G. Maciel; Matheus V. F. Ferraz; Andrew A. Oliveira; Roberto D. Lins; Janaína V. dos Anjos; Rafael V. C. Guido; Thereza A. Soares
Source: check_circle
Crossref

Bias Amplification in Gender, Gender Identity, and Geographical Affiliation

Journal of Chemical Information and Modeling
2022-12-26 | Journal article
Contributors: Michele Cascella; Thereza A. Soares
Source: check_circle
Crossref

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

Journal of Chemical Information and Modeling
2022-12-26 | Journal article
Contributors: Zoe Cournia; Thereza A Soares; Habibah A Wahab; Rommie E. Amaro
Source: check_circle
Crossref

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

Journal of Chemical Information and Modeling
2022-12-26 | Journal article
Contributors: Alexsander C. Vendite; Thereza A. Soares; Kaline Coutinho
Source: check_circle
Crossref

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

Journal of Chemical Information and Modeling
2022-11-28 | Journal article
Contributors: Thereza A. Soares; Ariane Nunes-Alves; Angelica Mazzolari; Fiorella Ruggiu; Guo-Wei Wei; Kenneth Merz
Source: check_circle
Crossref

Computational Chemistry in Asia

Journal of Chemical Information and Modeling
2022-11-14 | Journal article
Contributors: Guo-Wei Wei; Thereza A. Soares; Habibah Wahab; Feng Zhu
Source: check_circle
Crossref

Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape

Journal of Chemical Information and Modeling
2022-10-10 | Journal article
Contributors: Denys E. S. Santos; Kaline Coutinho; Thereza A. Soares
Source: check_circle
Crossref

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
2021 | Journal article
Contributors: Larissa G. Maciel; Andrey da S. Barbosa; Edilson B. de Alencar-Filho; Thereza A. Soares; Janaína V. dos Anjos
Source: check_circle
Crossref

The tug of war between Al3+ and Na+ for order–disorder transitions in lipid-A membranes

Physical Chemistry Chemical Physics
2021 | Journal article
Contributors: Andresa Messias; Denys E. S. Santos; Frederico J. S. Pontes; Thereza A. Soares
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Advancing Women in Chemistry

Journal of Chemical Information and Modeling
2021-11-22 | Journal article
Contributors: Zoe Cournia; Thereza A. Soares; Habibah A. Wahab; Rommie E. Amaro
Source: check_circle
Crossref

Computational Chemistry in Asia

Journal of Chemical Information and Modeling
2021-02-22 | Journal article
Contributors: Guo-Wei Wei; Thereza A. Soares; Habibah Wahab; Renxiao Wang
Source: check_circle
Crossref

Editorial: Method and Data Sharing and Reproducibility of Scientific Results

Journal of Chemical Information and Modeling
2020-12-28 | Journal article
Contributors: Kenneth M. Merz, Jr.; Rommie Amaro; Zoe Cournia; Matthias Rarey; Thereza Soares; Alexander Tropsha; Habibah A. Wahab; Renxiao Wang
Source: check_circle
Crossref

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

Journal of Chemical Information and Modeling
2020-12-28 | Journal article
Contributors: Victor H. Rusu; Denys E. S. Santos; Marcelo D. Poleto; Marcelo M. Galheigo; Antônio T. A. Gomes; Hugo Verli; Thereza A. Soares; Roberto D. Lins
Source: check_circle
Crossref

Out of Sight, Out of Mind: The Effect of the Equilibration Protocol on the Structural Ensembles of Charged Glycolipid Bilayers

Molecules
2020-11-04 | Journal article
Contributors: Andresa Messias; Denys E. S. Santos; Frederico J. S. Pontes; Filipe S. Lima; Thereza A. Soares
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

NWChem: Past, present, and future

The Journal of Chemical Physics
2020-05-14 | Journal article
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Source: Self-asserted source
Thereza A. Soares

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

Journal of Chemical Information and Modeling
2020-02-24 | Journal article
Contributors: Thereza A. Soares; Habibah A. Wahab
Source: check_circle
Crossref

Alpha-hemolysin nanopore allows discrimination of the microcystins variants

RSC Advances
2019 | Journal article
Contributors: Janilson J. S. Júnior; Thereza A. Soares; Laércio Pol-Fachin; Dijanah C. Machado; Victor H. Rusu; Juliana P. Aguiar; Cláudio G. Rodrigues
Source: check_circle
Crossref

Compatibility of GROMOS-Derived Atomic Parameters for Lipopolysaccharide Membranes with the SPC/E Water Model and Alternative Long-Range Electrostatic Treatments Using Single Nonbonded Cutoff and Atom-Based Charge Schemes

Journal of the Brazilian Chemical Society
2019 | Journal article
Contributors: Manoela Lima; Manuela Nader; Denys Santos; Thereza Soares
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

A thermo-responsive adsorbent-heater-thermometer nanomaterial for controlled drug release: (ZIF-8,EuxTby)@AuNP core-shell

Materials Science and Engineering: C
2019-09 | Journal article
Contributors: José Yago R. Silva; Yaicel G. Proenza; Leonis L. da Luz; Silvany de Sousa Araújo; Manoel Adrião Gomes Filho; Severino Alves Junior; Thereza A. Soares; Ricardo L. Longo
Source: check_circle
Crossref

Molecular Simulation in Latin America: Coming of Age

Journal of Chemical Information and Modeling
2019-09-23 | Journal article
Contributors: Thereza A. Soares; Habibah A. Wahab
Source: check_circle
Crossref

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

Journal of Chemical Information and Modeling
2019-09-23 | Journal article
Part of ISSN: 1549-9596
Part of ISSN: 1549-960X
Source: Self-asserted source
Thereza A. Soares
grade
Preferred source (of 2)‎

Gram‐Negative Bacteria Targeting Mediated by Carbohydrate–Carbohydrate Interactions Induced by Surface‐Modified Nanoparticles

Advanced Functional Materials
2019-09-11 | Journal article
Part of ISSN: 1616-301X
Part of ISSN: 1616-3028
Source: Self-asserted source
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
2019-04-09 | Journal article
Contributors: Denys E. S. Santos; Danyang Li; Madeleine Ramstedt; Julien E. Gautrot; Thereza A. Soares
Source: check_circle
Crossref

The “pre-assembled state” of magainin 2 lysine-linked dimer determines its enhanced antimicrobial activity

Colloids and Surfaces B: Biointerfaces
2018-07 | Journal article
Contributors: Esteban N. Lorenzón; Thatyane M. Nobre; Luciano Caseli; Eduardo M. Cilli; Gabriel C.A. da Hora; Thereza A. Soares; Osvaldo N. Oliveira, Jr.
Source: check_circle
Crossref

Can Biomimetic Zinc Compounds Assist a (3 + 2) Cycloaddition Reaction? A Theoretical Perspective

Journal of Chemical Theory and Computation
2017-12-12 | Journal article
Contributors: Esra Bozkurt; Thereza A. Soares; Ursula Rothlisberger
Source: check_circle
Crossref

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
2017-09-25 | Journal article
Contributors: Denys E. S. Santos; Laércio Pol-Fachin; Roberto D. Lins; Thereza A. Soares
Source: check_circle
Crossref

Myricetin protects Galleria mellonella against Staphylococcus aureus infection and inhibits multiple virulence factors

Scientific Reports
2017-06-06 | Journal article
Contributors: L. N. Silva; G. C. A. Da Hora; T. A. Soares; M. S. Bojer; H. Ingmer; A. J. Macedo; D. S. Trentin
Source: check_circle
Crossref

Impact of the Molecular Environment on Thiol–Ene Coupling For Biofunctionalization and Conjugation

Bioconjugate Chemistry
2016 | Journal article
Contributors: Colak, Burcu; Da Silva, Julio C. S.; Soares, Thereza A.; Gautrot, Julien E.
Source: Self-asserted source
Thereza A. Soares via ResearcherID

Membrane Curvature Collapse induced by a Hybrid Peptide from Pediocin PA-1 and Plantaricin 149 as revealed by Atomistic Molecular Dynamic Simulations

Soft Matter
2016 | Journal article
Contributors: da Hora, Gabriel A. C.; Archilha, Nathaly L.; Lopes, Jose Luiz S.; Muller, Diana; Coutinho, Kaline; Itri, Rosangela; Soares, Thereza A.
Source: Self-asserted source
Thereza A. Soares via ResearcherID

Single-Amino Acid Modifications Reveal Additional Controls on the Proton Pathway of [FeFe]-Hydrogenase.

Biochemistry
2016 | Journal article
WOSUID:

MEDLINE:27186945

Contributors: Cornish, Adam J; Ginovska, Bojana; Thelen, Adam; da Silva, Julio C S; Soares, Thereza A; Raugei, Simone; Dupuis, Michel; Shaw, Wendy J; Hegg, Eric L
Source: Self-asserted source
Thereza A. Soares via ResearcherID

A combined experimental and computational study of novel nanocage-based metal-organic frameworks for drug delivery

Dalton Transactions
2015 | Journal article
WOSUID:

WOS:000364146400034

Contributors: Liu, Jian-Qiang; Li, Xue-Feng; Gu, Chu-Ying; da Silva, Julio C. S.; Barros, Amanda L.; Alves-, Severino, Jr.; Li, Bao-Hong; Ren, Fei; Batten, Stuart R.; Soares, Thereza A.
Source: Self-asserted source
Thereza A. Soares via ResearcherID

Atomistic simulations of lipopolysaccharide membranes: Dynamics, solvation, and electrostatics

Abstracts of Papers of the American Chemical Society
2014 | Journal article
WOSUID:

WOS:000349165104301

Contributors: Soares, Thereza A.
Source: Self-asserted source
Thereza A. Soares via ResearcherID

Bioimaging, cellular uptake and dynamics in living cells of a lipophilic fluorescent benzothiadiazole at low temperature (4 degrees C)

Chemical Science
2014 | Journal article
WOSUID:

WOS:000341195100039

Contributors: Mota, Alberto A. R.; Carvalho, Pedro H. P. R.; Guido, Bruna C.; de Oliveira, Heibbe C. B.; Soares, Thereza A.; Correa, Jose R.; Neto, Brenno A. D.
Source: Self-asserted source
Thereza A. Soares via ResearcherID

Frontispiece: designed benzothiadiazole fluorophores for selective mitochondrial imaging and dynamics.

Chemistry (Weinheim an der Bergstrasse, Germany)
2014 | Journal article
WOSUID:

MEDLINE:25378193

Contributors: Carvalho, Pedro H P R; Correa, Jose R; Guido, Bruna C; Gatto, Claudia C; De Oliveira, Heibbe C B; Soares, Thereza A; Neto, Brenno A D
Source: Self-asserted source
Thereza A. Soares via ResearcherID

Outer Membrane Remodeling: The Structural Dynamics and Electrostatics of Rough Lipopolysaccharide Chemotypes

Journal of Chemical Theory and Computation
2014 | Journal article
Contributors: Dias, Roberta P.; da Hora, Gabriel C. A.; Ramstedt, Madeleine; Soares, Thereza A.
Source: Self-asserted source
Thereza A. Soares via ResearcherID

Two isoreticular metal-organic frameworks with CdSO4-like topology: selective gas sorption and drug delivery

Dalton Transactions
2014 | Journal article
WOSUID:

WOS:000344598200008

Contributors: Liu, Jian-Qiang; Wu, Jian; Jia, Zhen-Bin; Chen, Hong-Lang; Li, Qing-Lin; Sakiyama, Hiroshi; Soares, Thereza; Fei, Ren; Daiguebonne, Carole; Guillou, Olivier et al.
Source: Self-asserted source
Thereza A. Soares via ResearcherID

De novo design of immunoreactive conformation-specific HIV-1 epitopes based on Top7 scaffold

Rsc Advances
2013 | Journal article
WOSUID:

WOS:000321203900062

Contributors: Viana, Isabelle F. T.; Soares, Thereza A.; Lima, Lucianna F. O.; Marques, Ernesto T. A.; Krieger, Marco A.; Dhalia, Rafael; Lins, Roberto D.
Source: Self-asserted source
Thereza A. Soares via ResearcherID

Electrostatics and flexibility drive membrane recognition and early penetration by the antimicrobial peptide dendrimer bH1

Chemical Communications
2013 | Journal article
WOSUID:

WOS:000324265500025

Contributors: Ravi, Harish K.; Stach, Michaela; Soares, Thereza A.; Darbre, Tamis; Reymond, Jean-Louis; Cascella, Michele
Source: Self-asserted source
Thereza A. Soares via ResearcherID

Probing deep into the interaction of a fluorescent chalcone derivative and bovine serum albumin (BSA): an experimental and computational study

Organic & Biomolecular Chemistry
2013 | Journal article
WOSUID:

WOS:000322299100004

Contributors: Alvim, Haline G. O.; Fagg, Emma L.; de Oliveira, Aline L.; de Oliveira, Heibbe C. B.; Freitas, Sonia M.; Xavier, Mary-Ann E.; Soares, Thereza A.; Gomes, Alexandre F.; Gozzo, Fabio C.; Silva, Wender A. et al.
Source: Self-asserted source
Thereza A. Soares via ResearcherID

A Glycam-Based Force Field for Simulations of Lipopolysaccharide Membranes: Parametrization and Validation

Journal of Chemical Theory and Computation
2012 | Journal article
WOSUID:

WOS:000311191900071

Contributors: Kirschner, Karl N.; Lins, Roberto D.; Maass, Astrid; Soares, Thereza A.
Source: Self-asserted source
Thereza A. Soares via ResearcherID

Metal organic frameworks for drug delivery and environmental remediation: A molecular docking approach

International Journal of Quantum Chemistry
2012 | Journal article
Source: Self-asserted source
Thereza A. Soares via Scopus - Elsevier
grade
Preferred source (of 2)‎

The effect of temperature, cations, and number of Acyl chains on the lamellar to non-lamellar transition in Lipid-A membranes: A microscopic view

Journal of Chemical Theory and Computation
2012 | Journal article
Source: Self-asserted source
Thereza A. Soares via Scopus - Elsevier
grade
Preferred source (of 2)‎

Conformational Variability of Organophosphorus Hydrolase upon Soman and Paraoxon Binding

Journal of Physical Chemistry B
2011 | Journal article
WOSUID:

WOS:000298214700029

Contributors: Gomes, Diego E. B.; Lins, Roberto D.; Pascutti, Pedro G.; Lei, Chenghong; Soares, Thereza A.
Source: Self-asserted source
Thereza A. Soares via ResearcherID

Molecular basis of the structural stability of a Top7-based scaffold at extreme pH and temperature conditions

Journal of Molecular Graphics and Modelling
2010 | Journal article
Source: Self-asserted source
Thereza A. Soares via Scopus - Elsevier
grade
Preferred source (of 2)‎
Items per page:
Page 1 of 2

Peer review (43 reviews for 18 publications/grants)

Review activity for ACS applied nano materials. (1)
Review activity for ACS central science. (2)
Review activity for ACS omega. (3)
Review activity for Biochimica et biophysica acta. (1)
Review activity for Biophysical reviews. (1)
Review activity for BMC biology. (2)
Review activity for Computational and Structural Biotechnology Journal (1)
Review activity for Current opinion in structural biology. (1)
Review activity for JACS Au. (1)
Review activity for Journal of antimicrobial chemotherapy. (1)
Review activity for Journal of chemical information and modeling. (5)
Review activity for Journal of chemical information and modeling. (14)
Review activity for Journal of chemical theory and computation : (2)
Review activity for Journal of physical chemistry. (1)
Review activity for RSC advances (1)
Review activity for The journal of physical chemistry letters. (1)
Review activity for The journal of physical chemistry. (4)
Review activity for The journal of physical chemistry. (1)