Thereza A. Soares
Thereza A. Soares
確認したメール アドレス: - ホームページ
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
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
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
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
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
Enzyme specific activity in functionalized nanoporous supports
C Lei, TA Soares, Y Shin, J Liu, EJ Ackerman
Nanotechnology 19, 125102, 2008
Mulheres em ciência e tecnologia: ascensão limitada
TA Soares
Química Nova 24 (2), 281-285, 2001
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
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
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
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
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
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
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
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
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
Assessment of the convergence of molecular dynamics simulations of lipopolysaccharide membranes
TA Soares, TP Straatsma
Molecular Simulation 34 (3), 295-307, 2008
Investigations on human immunodeficiency virus type 1 integrase/DNA binding interactions via molecular dynamics and electrostatics calculations
RD Lins, A Adesokan, TA Soares, JM Briggs
Pharmacology & therapeutics 85 (3), 123-131, 2000
Biochemical correlate of depression in children.
EA De Queiroz, AB Lombardi, CS Furtado, CC Peixoto, TA Soares, ...
Arquivos de Neuro-psiquiatria, 1991
The role of nonbonded interactions in the conformational dynamics of organophosphorous hydrolase adsorbed onto functionalized mesoporous silica surfaces
DEB Gomes, RD Lins, PG Pascutti, C Lei, TA Soares
The Journal of Physical Chemistry B 114 (1), 531-540, 2010
論文 1–20