Thereza A. Soares
Thereza A. Soares
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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
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), 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
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
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
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
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
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), 2823, 2017
Mulheres em ciência e tecnologia: ascensão limitada
TA Soares
Química Nova 24, 281-285, 2001
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
Enzyme specific activity in functionalized nanoporous supports
C Lei, TA Soares, Y Shin, J Liu, EJ Ackerman
Nanotechnology 19, 125102, 2008
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
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
Gram‐negative bacteria targeting mediated by carbohydrate–carbohydrate interactions induced by surface‐modified nanoparticles
LB Capeletti, JFA de Oliveira, LMD Loiola, FE Galdino, ...
Advanced Functional Materials 29 (48), 1904216, 2019
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
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
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
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
Polymyxin binding to the bacterial outer membrane reveals cation displacement and increasing membrane curvature in susceptible but not in resistant lipopolysaccharide chemotypes
DES Santos, L Pol-Fachin, RD Lins, TA Soares
Journal of Chemical Information and Modeling 57 (9), 2181-2193, 2017
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
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