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Ernesto Suárez

CENCALC: A Computational Tool for Conformational Entropy Calculations from Molecular Simulations
Multibody local approximation: Application to conformational entropy calculations on biomolecules
Entropy Calculations of Single Molecules by Combining the Rigid-Rotor and Harmonic-Oscillator Approximations with Conformational Entropy Estimations from Molecular Dynamics Simulations
Kinetic and binding effects in peptide substrate selectivity of matrix metalloproteinase-2: Molecular dynamics and QM/MM calculations
Molecular dynamics and quantum mechanical calculations on the mononuclear zinc-beta-lactamase from Bacillus cereus: Protonation state of the active site and imipenem binding
Thermochemical Fragment Energy Method for Biomolecules: Application to a Collagen Model Peptide
Entropic Control of the Relative Stability of Triple-helical Collagen Peptide Models
Formation of trichlorinated dibenzo-p-dioxins from 2,4-dichlorophenol and 2,4,5-trichlorophenolate: A theoretical study

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