Ernesto Suárez | QTCOVI – Theoretical and Computational Chemistry

Ernesto Suárez | QTCOVI – Theoretical and Computational Chemistryhttps://qtcovi.github.io/author/ernesto-suarez/Ernesto SuárezHugo Blox Builder (https://hugoblox.com)en-usTue, 01 Jan 2013 00:00:00 +0000https://qtcovi.github.io/media/icon_hu11734318148517933569.pngErnesto Suárezhttps://qtcovi.github.io/author/ernesto-suarez/CENCALC: A Computational Tool for Conformational Entropy Calculations from Molecular Simulationshttps://qtcovi.github.io/publication/2013-cencalc-a-computational-tool-for-conformational-entropy-calculations-from-molecu/Tue, 01 Jan 2013 00:00:00 +0000https://qtcovi.github.io/publication/2013-cencalc-a-computational-tool-for-conformational-entropy-calculations-from-molecu/Multibody local approximation: Application to conformational entropy calculations on biomoleculeshttps://qtcovi.github.io/publication/2012-multibody-local-approximation-application-to-conformational-entropy-calculations/Sun, 01 Jan 2012 00:00:00 +0000https://qtcovi.github.io/publication/2012-multibody-local-approximation-application-to-conformational-entropy-calculations/Entropy Calculations of Single Molecules by Combining the Rigid-Rotor and Harmonic-Oscillator Approximations with Conformational Entropy Estimations from Molecular Dynamics Simulationshttps://qtcovi.github.io/publication/2011-entropy-calculations-of-single-molecules-by-combining-the-rigid-rotor-and-harmon/Sat, 01 Jan 2011 00:00:00 +0000https://qtcovi.github.io/publication/2011-entropy-calculations-of-single-molecules-by-combining-the-rigid-rotor-and-harmon/Kinetic and binding effects in peptide substrate selectivity of matrix metalloproteinase-2: Molecular dynamics and QM/MM calculationshttps://qtcovi.github.io/publication/2010-kinetic-and-binding-effects-in-peptide-substrate-selectivity-of-matrix-metallopr/Fri, 01 Jan 2010 00:00:00 +0000https://qtcovi.github.io/publication/2010-kinetic-and-binding-effects-in-peptide-substrate-selectivity-of-matrix-metallopr/Molecular dynamics and quantum mechanical calculations on the mononuclear zinc-beta-lactamase from Bacillus cereus: Protonation state of the active site and imipenem bindinghttps://qtcovi.github.io/publication/2009-molecular-dynamics-and-quantum-mechanical-calculations-on-the-mononuclear-zinc-b/Thu, 01 Jan 2009 00:00:00 +0000https://qtcovi.github.io/publication/2009-molecular-dynamics-and-quantum-mechanical-calculations-on-the-mononuclear-zinc-b/Thermochemical Fragment Energy Method for Biomolecules: Application to a Collagen Model Peptidehttps://qtcovi.github.io/publication/2009-thermochemical-fragment-energy-method-for-biomolecules-application-to-a-collagen/Thu, 01 Jan 2009 00:00:00 +0000https://qtcovi.github.io/publication/2009-thermochemical-fragment-energy-method-for-biomolecules-application-to-a-collagen/Entropic Control of the Relative Stability of Triple-helical Collagen Peptide Modelshttps://qtcovi.github.io/publication/2008-entropic-control-of-the-relative-stability-of-triple-helical-collagen-peptide-mo/Tue, 01 Jan 2008 00:00:00 +0000https://qtcovi.github.io/publication/2008-entropic-control-of-the-relative-stability-of-triple-helical-collagen-peptide-mo/Formation of trichlorinated dibenzo-p-dioxins from 2,4-dichlorophenol and 2,4,5-trichlorophenolate: A theoretical studyhttps://qtcovi.github.io/publication/2006-formation-of-trichlorinated-dibenzo-p-dioxins-from-2-4-dichlorophenol-and-2-4-5-/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-formation-of-trichlorinated-dibenzo-p-dioxins-from-2-4-dichlorophenol-and-2-4-5-/