Year |
Citation |
Score |
2023 |
Maciel LG, Ferraz MVF, Oliveira AA, Lins RD, Dos Anjos JV, Guido RVC, Soares TA. Inhibition of 3-Hydroxykynurenine Transaminase from and : A Mosquito-Specific Target to Combat the Transmission of Arboviruses. Acs Bio & Med Chem Au. 3: 211-222. PMID 37101811 DOI: 10.1021/acsbiomedchemau.2c00080 |
0.552 |
|
2020 |
Rusu VH, Santos DES, Poleto MD, Galheigo MM, Gomes ATA, Verli H, Soares TA, Lins RD. Rotational Profiler: A Fast, Automated, and Interactive Server to Derive Torsional Dihedral Potentials for Classical Molecular Simulations. Journal of Chemical Information and Modeling. 60: 5923-5927. PMID 33213140 DOI: 10.1021/acs.jcim.0c01168 |
0.575 |
|
2020 |
Rusu VH, Santos DES, Poleto MD, Galheigo MM, Gomes ATA, Verli H, Soares TA, Lins RD. Rotational Profiler: A Fast, Automated, and Interactive Server to Derive Torsional Dihedral Potentials for Classical Molecular Simulations. Journal of Chemical Information and Modeling. 60: 5923-5927. PMID 33213140 DOI: 10.1021/acs.jcim.0c01168 |
0.575 |
|
2020 |
Messias A, Santos DES, Pontes FJS, Lima FS, Soares TA. Out of Sight, Out of Mind: The Effect of the Equilibration Protocol on the Structural Ensembles of Charged Glycolipid Bilayers. Molecules (Basel, Switzerland). 25. PMID 33158044 DOI: 10.3390/molecules25215120 |
0.329 |
|
2020 |
Messias A, Santos DES, Pontes FJS, Lima FS, Soares TA. Out of Sight, Out of Mind: The Effect of the Equilibration Protocol on the Structural Ensembles of Charged Glycolipid Bilayers. Molecules (Basel, Switzerland). 25. PMID 33158044 DOI: 10.3390/molecules25215120 |
0.329 |
|
2020 |
Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, ... ... Soares TA, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997 |
0.536 |
|
2019 |
Santos DEDS, Pontes F, Lins RD, Coutinho K, Soares TA. SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces. Journal of Chemical Information and Modeling. PMID 31508962 DOI: 10.1021/acs.jcim.9b00569 |
0.617 |
|
2019 |
Oliveira IA, Pol-Fachin L, de Carvalho ST, Lins RD, Soares TA, Mohana-Borges R, Neves JL, Todeschini AR. Duffy binding-like 1α adhesin from Plasmodium falciparum recognizes ABH histo-blood group saccharide in a type specific manner. Carbohydrate Polymers. 207: 266-275. PMID 30600009 DOI: 10.1016/j.carbpol.2018.11.082 |
0.55 |
|
2017 |
Santos DEDS, Pol-Fachin L, Lins RD, Soares TA. Polymyxin Binding to the Bacterial Outer Membrane Reveals Cation Displacement and Increasing Membrane Curvature in Susceptible but not in Resistant LPS Chemotypes. Journal of Chemical Information and Modeling. PMID 28805387 DOI: 10.1021/acs.jcim.7b00271 |
0.619 |
|
2017 |
Soares TA, Vanni S, Milano G, Cascella M. Toward Chemically Resolved Computer Simulations of Dynamics and Remodeling of Biological Membranes. The Journal of Physical Chemistry Letters. 8: 3586-3594. PMID 28707901 DOI: 10.1021/acs.jpclett.7b00493 |
0.307 |
|
2017 |
Soares TA, Vanni S, Milano G, Cascella M. Toward Chemically Resolved Computer Simulations of Dynamics and Remodeling of Biological Membranes. The Journal of Physical Chemistry Letters. 8: 3586-3594. PMID 28707901 DOI: 10.1021/acs.jpclett.7b00493 |
0.307 |
|
2014 |
Dias RP, Li L, Soares TA, Alexov E. Modeling the electrostatic potential of asymmetric lipopolysaccharide membranes: The MEMPOT algorithm implemented in DelPhi Journal of Computational Chemistry. 35: 1418-1429. PMID 24799021 DOI: 10.1002/Jcc.23632 |
0.328 |
|
2014 |
Nascimento A, Pontes FJ, Lins RD, Soares TA. Hydration, ionic valence and cross-linking propensities of cations determine the stability of lipopolysaccharide (LPS) membranes. Chemical Communications (Cambridge, England). 50: 231-3. PMID 24226484 DOI: 10.1039/c3cc46918b |
0.693 |
|
2013 |
Ravi HK, Stach M, Soares TA, Darbre T, Reymond JL, Cascella M. Electrostatics and flexibility drive membrane recognition and early penetration by the antimicrobial peptide dendrimer bH1. Chemical Communications (Cambridge, England). 49: 8821-3. PMID 23959139 DOI: 10.1039/c3cc44912b |
0.329 |
|
2013 |
Viana IFT, Soares TA, Lima LFO, Marques ETA, Krieger MA, Dhalia R, Lins RD. De novo design of immunoreactive conformation-specific HIV-1 epitopes based on Top7 scaffold Rsc Advances. 3: 11790-11800. DOI: 10.1039/c3ra41562g |
0.515 |
|
2012 |
Kirschner KN, Lins RD, Maass A, Soares TA. A Glycam-Based Force Field for Simulations of Lipopolysaccharide Membranes: Parametrization and Validation. Journal of Chemical Theory and Computation. 8: 4719-4731. PMID 26605626 DOI: 10.1021/ct300534j |
0.702 |
|
2012 |
Pontes FJ, Rusu VH, Soares TA, Lins RD. 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. 8: 3830-8. PMID 26593024 DOI: 10.1021/ct300084v |
0.613 |
|
2012 |
Kirschner KN, Lins RD, Maass A, Soares TA. A glycam-based force field for simulations of lipopolysaccharide membranes: Parametrization and validation Journal of Chemical Theory and Computation. 8: 4719-4731. DOI: 10.1021/ct300534j |
0.597 |
|
2011 |
Gomes DE, Lins RD, Pascutti PG, Lei C, Soares TA. Conformational variability of organophosphorus hydrolase upon soman and paraoxon binding. The Journal of Physical Chemistry. B. 115: 15389-98. PMID 22098575 DOI: 10.1021/jp208787g |
0.592 |
|
2010 |
Gomes DE, Lins RD, Pascutti PG, Lei C, Soares TA. The role of nonbonded interactions in the conformational dynamics of organophosphorous hydrolase adsorbed onto functionalized mesoporous silica surfaces. The Journal of Physical Chemistry. B. 114: 531-40. PMID 19938866 DOI: 10.1021/jp9083635 |
0.572 |
|
2009 |
Straatsma TP, Soares TA. Characterization of the outer membrane protein OprF of Pseudomonas aeruginosa in a lipopolysaccharide membrane by computer simulation. Proteins. 74: 475-88. PMID 18655068 DOI: 10.1002/prot.22165 |
0.321 |
|
2008 |
Soares TA, Straatsma TP, Lins RD. Influence of the B-band O-antigen chain in the structure and electrostatics of the lipopolysaccharide membrane of Pseudomonas aeruginosa Journal of the Brazilian Chemical Society. 19: 312-320. DOI: 10.1590/S0103-50532008000200018 |
0.56 |
|
2005 |
Soares TA, Hünenberger PH, Kastenholz MA, Kräutler V, Lenz T, Lins RD, Oostenbrink C, van Gunsteren WF. An improved nucleic acid parameter set for the GROMOS force field. Journal of Computational Chemistry. 26: 725-37. PMID 15770662 DOI: 10.1002/Jcc.20193 |
0.572 |
|
2002 |
Soares TA, Lins RD, Straatsma TP, Briggs JM. Internal dynamics and ionization states of the macrophage migration inhibitory factor: comparison between wild-type and mutant forms. Biopolymers. 65: 313-23. PMID 12382291 DOI: 10.1002/Bip.10252 |
0.584 |
|
2000 |
Soares T, Goodsell D, Ferreira R, Olson AJ, Briggs JM. Ionization state and molecular docking studies for the macrophage migration inhibitory factor: the role of lysine 32 in the catalytic mechanism. Journal of Molecular Recognition : Jmr. 13: 146-56. PMID 10867710 DOI: 10.1002/1099-1352(200005/06)13:3<146::Aid-Jmr497>3.0.Co;2-4 |
0.531 |
|
2000 |
Lins RD, Adesokan A, Soares TA, Briggs JM. Investigations on human immunodeficiency virus type 1 integrase/DNA binding interactions via molecular dynamics and electrostatics calculations. Pharmacology & Therapeutics. 85: 123-31. PMID 10739867 DOI: 10.1016/S0163-7258(99)00059-5 |
0.58 |
|
1999 |
Lins RD, Soares TA, Ferreira R, Longo RL. Solvent Accessibility to Aspartyl and Succinimidyl Residues at Positions 7 and 23 in the Amyloid β 1 - 28 Peptide Zeitschrift FüR Naturforschung C. 54: 264-270. PMID 10408830 DOI: 10.1515/Znc-1999-3-418 |
0.537 |
|
1999 |
Soares TA, Goodsell DS, Briggs JM, Ferreira R, Olson AJ. Docking of 4-oxalocrotonate tautomerase substrates: implications for the catalytic mechanism. Biopolymers. 50: 319-28. PMID 10397792 DOI: 10.1002/(Sici)1097-0282(199909)50:3<319::Aid-Bip7>3.0.Co;2-8 |
0.524 |
|
1997 |
Soares TA, Lins RD, Longo R, Garratt R, Ferreira R. Plural Origins of Molecular Homochirality in Our Biota Part II. The Relative Stabilities of Homochiral and Mixed Oligoribotides and Peptides Zeitschrift FüR Naturforschung C. 52: 89-96. DOI: 10.1515/Znc-1997-1-216 |
0.557 |
|
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