Thereza A. Soares

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Roberto LinsOswaldo Cruz FoundationVerified email at cpqam.fiocruz.br
Frederico J. S. PontesPostdoctoral Research Computational Chemistry at Durham UniversityVerified email at durham.ac.uk
James M. BriggsProfessor of Biochemistry, University of HoustonVerified email at uh.edu
Marcelo Oliveira RodriguesProfessor de Quimica Universidade de BrasiliaVerified email at unb.br
Nico F.A. van der VegtProfessor of Physical Chemistry, Technische Universität DarmstadtVerified email at cpc.tu-darmstadt.de
Brenno A. D. NetoProfessor de Química, Universidade de BrasíliaVerified email at unb.br
Heibbe Cristhian B. de OliveiraInstituto de Química - Universidade de BrasíliaVerified email at unb.br
Xavier DauraUNIVERSIDAD AUTONOMA DE BARCELONAVerified email at uab.cat
Arthur OlsonProfesssor The Scripps Research InstituteVerified email at scripps.edu
Michele CascellaUniversity of OsloVerified email at kjemi.uio.no
Ricardo FreireProfessor of Chemistry, Universidade Federal de SergipeVerified email at ufs.br
Karl N KirschnerBonn-Rhein-Sieg University of Applied SciencesVerified email at h-brs.de
Kaline CoutinhoProfessor de Física, Universidade de São PauloVerified email at if.usp.br
Danielle TrentinProfessora de Microbiologia do Departamento de Ciências Básicas da Saúde da Universidade Federal deVerified email at ufcspa.edu.br
Alexandre José MacedoProfessor da Faculdade de Farmácia e Centro de Biotecnologia, Universidade Federal do Rio Grande do SulVerified email at ufrgs.br
Stuart BattenMonash UniversityVerified email at monash.edu
Guillou OlivierINSA RennesVerified email at insa-rennes.fr
Claudia Cristina GattoProfessora de Química , Universidade de BrasíliaVerified email at unb.br
Fabio Cesar GozzoProfessor de Química, Universidade Estadual de CampinasVerified email at iqm.unicamp.br
Richard André CunhaUniversity of ZurichVerified email at chem.uzh.ch

Thereza A. Soares

Universidade de Sao Paulo

Verified email at usp.br - Homepage

Computational Chemistry


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Validation of the 53A6 GROMOS force field C Oostenbrink, TA Soares, NFA Van Der Vegt, WF Van Gunsteren European Biophysics Journal 34 (4), 273-284, 2005	503	2005
NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 184102, 2020	229	2020
Cytotoxicity and slow release of the anti-cancer drug doxorubicin from ZIF-8 IB Vasconcelos, TG da Silva, GCG Militão, TA Soares, NM Rodrigues, ... RSC advances 2 (25), 9437-9442, 2012	226	2012
NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020	211	2020
An improved nucleic acid parameter set for the GROMOS force field TA Soares, PH Hünenberger, MA Kastenholz, V Kräutler, T Lenz, RD Lins, ... Journal of computational chemistry 26 (7), 725-737, 2005	194	2005
Validation of the GROMOS force-field parameter set 45A3 against nuclear magnetic resonance data of hen egg lysozyme TA Soares, X Daura, C Oostenbrink, LJ Smith, WF Gunsteren Journal of Biomolecular NMR 30 (4), 407-422, 2004	108	2004
A Glycam-based Force Field For Simulations Of Lipopolysaccharide Membranes: Parametrization and Validation KN Kirschner, RD Lins, A Maass, TA Soares Journal of Chemical Theory and Computation, 2012	105	2012
Mulheres em ciência e tecnologia: ascensão limitada TA Soares Química Nova 24, 281-285, 2001	92	2001
Myricetin protects Galleria mellonella against Staphylococcus aureus infection and inhibits multiple virulence factors LN Silva, GCA Da Hora, TA Soares, MS Bojer, H Ingmer, AJ Macedo, ... Scientific reports 7 (1), 1-16, 2017	78	2017
Enzyme specific activity in functionalized nanoporous supports C Lei, TA Soares, Y Shin, J Liu, EJ Ackerman Nanotechnology 19, 125102, 2008	76	2008
A combined experimental and computational study of novel nanocage-based metal–organic frameworks for drug delivery JQ Liu, XF Li, CY Gu, JCS da Silva, AL Barros, S Alves-Jr, BH Li, F Ren, ... Dalton Transactions 44 (44), 19370-19382, 2015	66	2015
Characterization of the outer membrane protein OprF of Pseudomonas aeruginosa in a lipopolysaccharide membrane by computer simulation TP Straatsma, TA Soares Proteins: Structure, Function, and Bioinformatics 74 (2), 475-488, 2009	62	2009
Metal organic frameworks for drug delivery and environmental remediation: A molecular docking approach MO Rodrigues, MV de Paula, KA Wanderley, IB Vasconcelos, S Alves Jr, ... International Journal of Quantum Chemistry 112 (20), 3346-3355, 2012	57	2012
Two isoreticular metal–organic frameworks with CdSO 4-like topology: selective gas sorption and drug delivery JQ Liu, J Wu, ZB Jia, HL Chen, QL Li, H Sakiyama, T Soares, R Fei, ... Dalton Transactions 43 (46), 17265-17273, 2014	56	2014
Hydration, ionic valence and cross-linking propensities of cations determine the stability of lipopolysaccharide (LPS) membranes A Nascimento, FJS Pontes, RD Lins, TA Soares Chemical communications 50 (2), 231-233, 2014	53	2014
The Effect of Temperature, Cations, and Number of Acyl Chains on the Lamellar to Non-Lamellar Transition in Lipid-A Membranes: A Microscopic View FJS Pontes, VH Rusu, TA Soares, RD Lins Journal of Chemical Theory and Computation, 2012	53	2012
Designed benzothiadiazole fluorophores for selective mitochondrial imaging and dynamics PHPR Carvalho, JR Correa, BC Guido, CC Gatto, HCB De Oliveira, ... Chemistry–A European Journal 20 (47), 15360-15374, 2014	49	2014
Bioimaging, cellular uptake and dynamics in living cells of a lipophilic fluorescent benzothiadiazole at low temperature (4 C) AAR Mota, PHPR Carvalho, BC Guido, HCB de Oliveira, TA Soares, ... Chemical Science 5 (10), 3995-4003, 2014	41	2014
Biochemical correlate of depression in children EA Queiroz, AB Lombardi, CR Furtado, CC Peixoto, TA Soares, ZL Fabre, ... Arq Neuropsiquiatr 49 (4), 418-425, 1991	41	1991
Impact of the molecular environment on thiol–ene coupling for biofunctionalization and conjugation B Colak, JCS Da Silva, TA Soares, JE Gautrot Bioconjugate chemistry 27 (9), 2111-2123, 2016	39	2016

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