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Publications by Ernesto Raul Caffarena
Analysis of Α4 Β1integrin Specific Antagonists Binding Modes: Structural Insights by Molecular Docking, Molecular Dynamics and Linear Interaction Energy Method for Free Energy Calculations
Journal of the Brazilian Chemical Society
Chemistry
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Structural Insight Into Inhibition of CsrA-RNA Interaction Revealed by Docking, Molecular Dynamics and Free Energy Calculations
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Are Automated Molecular Dynamics Simulations and Binding Free Energy Calculations Realistic Tools in Lead Optimization? An Evaluation of the Linear Interaction Energy (LIE) Method
Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations
Journal of Chemical Theory and Computation
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Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist Using Molecular Dynamics Simulations, Binding Free Energy Calculations and Mutagenesis
Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist Using Molecular Dynamics Simulations, Binding Free Energy Calculations and Mutagenesis
Probing Difference in Binding Modes of Inhibitors to MDMX by Molecular Dynamics Simulations and Different Free Energy Methods
PLoS ONE
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Insights Into the Complex Formed by Matrix Metalloproteinase-2 and Alloxan Inhibitors: Molecular Dynamics Simulations and Free Energy Calculations
PLoS ONE
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Molecular Dynamics and Free-Energy Calculations Applied to Affinity Maturation in Antibody 48G7
Proceedings of the National Academy of Sciences of the United States of America
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Investigations on Binding Pattern of Kinase Inhibitors With PPARγ: Molecular Docking, Molecular Dynamic Simulations, and Free Energy Calculation Studies
PPAR Research
Drug Discovery
Pharmacology
