publicações selecionadas
- Genetic Algorithms Applied to Thermodynamic Rational Design of Mimetic Antibodies Based on the GB1 Domain of Streptococcal Protein G: An Atomistic Simulation Study
- Steric and Electrostatic Effects on the Diffusion of CH 4 /CH 3 OH in Copper-Exchanged Zeolites: Insights from Enhanced Sampling Molecular Dynamics and Free Energy Calculations
- Estudo sobre a variação da energia livre de ligação em complexos lectina-peroxidase através da dinâmica molecular
- Thermodynamic and structural aspects of molecular recognition in mannose-binding protein complexes: a theoretical study over HRP-ArtinM association
- Molecular dynamics investigation of the structural and energetic properties of CeO 2 -MO x (M = Gd, La, Ce, Zr) nanoparticles
- Multidimensional redox potential/p K a coupling in multicopper oxidases from molecular dynamics: implications for the proton transfer mechanism
- Three-dimensional catalysis and the efficient bioelectrocatalysis beyond surface chemistry
- Estudo sobre a variação da energia livre de ligação em complexos lectina-peroxidase através da dinâmica molecular