L
Leandro Martínez
Researcher at State University of Campinas
Publications - 77
Citations - 7861
Leandro Martínez is an academic researcher from State University of Campinas. The author has contributed to research in topics: Thyroid hormone receptor & Ligand (biochemistry). The author has an hindex of 21, co-authored 72 publications receiving 5763 citations. Previous affiliations of Leandro Martínez include Centre national de la recherche scientifique & University of São Paulo.
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PACKMOL: a package for building initial configurations for molecular dynamics simulations.
TL;DR: This work has developed a code able to pack millions of atoms, grouped in arbitrarily complex molecules, inside a variety of three‐dimensional regions, which can be intersections of spheres, ellipses, cylinders, planes, or boxes.
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Packing optimization for automated generation of complex system's initial configurations for molecular dynamics and docking.
TL;DR: The problem of obtaining an adequate initial configuration is treated as a “packing” problem and solved by an optimization procedure that uses a well‐known algorithm for box‐constrained minimization.
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Medium chain fatty acids are selective peroxisome proliferator activated receptor (PPAR) γ activators and pan-PPAR partial agonists
Marcelo Vizoná Liberato,Alessandro S. Nascimento,Stephen D. Ayers,Jean Z. Lin,Aleksandra Cvoro,Rodrigo L. Silveira,Leandro Martínez,Paulo C. T. Souza,Daniel M. Saidemberg,Tuo Deng,Angela Angelica Amato,Marie Togashi,Willa A. Hsueh,Kevin J. Phillips,Mario Sergio Palma,Francisco de Assis Rocha Neves,Munir S. Skaf,Paul Webb,Igor Polikarpov +18 more
TL;DR: It is proposed that MCFA assay-specific actions are linked to their unique binding mode and suggest that it may be possible to identify selective PPARγ modulators with useful clinical profiles among natural products.
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Automatic identification of mobile and rigid substructures in molecular dynamics simulations and fractional structural fluctuation analysis.
TL;DR: A Low-Order-Value-Optimization (LOVO) strategy for the robust alignment of the least mobile substructures in a simulation, which consists of the iterative superposition of the fraction of structure displaying the smallest displacements, providing a clearer picture of the overall structural fluctuations.
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Gaining ligand selectivity in thyroid hormone receptors via entropy.
Leandro Martínez,Alessandro S. Nascimento,F.M. Nunes,Kevin J. Phillips,Ricardo Aparicio,Ricardo Aparicio,Sandra Martha Gomes Dias,Sandra Martha Gomes Dias,Ana Carolina Migliorini Figueira,Jean H. Lin,Phuong Nguyen,James W. Apriletti,Francisco de Assis Rocha Neves,John D. Baxter,Paul Webb,Munir S. Skaf,Igor Polikarpov +16 more
TL;DR: It is proposed that increased solvation compensates for weaker interactions of ligand with TRβ and permits greater flexibility of the Triac carboxylate group in TRβ than in TRα, resulting in lower entropic restraint and decreases free energy of interactions between Triac and TRβ, explaining subtype-selective binding.