Kenneth M. Merz | QTCOVI – Theoretical and Computational Chemistryhttps://qtcovi.github.io/author/kenneth-m.-merz/Kenneth M. MerzHugo Blox Builder (https://hugoblox.com)en-usSun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/media/icon_hu11734318148517933569.pngKenneth M. Merzhttps://qtcovi.github.io/author/kenneth-m.-merz/Quantum mechanical and molecular dynamics simulations of ureases and Zn beta-lactamaseshttps://qtcovi.github.io/publication/2006-quantum-mechanical-and-molecular-dynamics-simulations-of-ureases-and-zn-beta-lac/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-quantum-mechanical-and-molecular-dynamics-simulations-of-ureases-and-zn-beta-lac/PM3-compatible zinc parameters optimized for metalloenzyme active siteshttps://qtcovi.github.io/publication/2004-pm3-compatible-zinc-parameters-optimized-for-metalloenzyme-active-sites/Thu, 01 Jan 2004 00:00:00 +0000https://qtcovi.github.io/publication/2004-pm3-compatible-zinc-parameters-optimized-for-metalloenzyme-active-sites/Insights into the acylation mechanism of class A beta-lactamases from molecular dynamics simulations of the TEM-1 enzyme complexed with benzylpenicillinhttps://qtcovi.github.io/publication/2003-insights-into-the-acylation-mechanism-of-class-a-beta-lactamases-from-molecular-/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-insights-into-the-acylation-mechanism-of-class-a-beta-lactamases-from-molecular-/Ureases: Quantum chemical calculations on cluster modelshttps://qtcovi.github.io/publication/2003-ureases-quantum-chemical-calculations-on-cluster-models/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-ureases-quantum-chemical-calculations-on-cluster-models/Insights into the structure and dynamics of the dinuclear zinc beta-lactamase site from Bacteroides fragilishttps://qtcovi.github.io/publication/2002-insights-into-the-structure-and-dynamics-of-the-dinuclear-zinc-beta-lactamase-si/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-insights-into-the-structure-and-dynamics-of-the-dinuclear-zinc-beta-lactamase-si/Molecular dynamics simulations of the dinuclear zinc-beta-lactamase from bacteroides fragilis complexed with imipenemhttps://qtcovi.github.io/publication/2002-molecular-dynamics-simulations-of-the-dinuclear-zinc-beta-lactamase-from-bactero/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-molecular-dynamics-simulations-of-the-dinuclear-zinc-beta-lactamase-from-bactero/A theoretical study of the aminolysis reaction of lysine 199 of human serum albumin with benzylpenicillin: Consequences for immunochemistry of penicillinshttps://qtcovi.github.io/publication/2001-a-theoretical-study-of-the-aminolysis-reaction-of-lysine-199-of-human-serum-albu/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-a-theoretical-study-of-the-aminolysis-reaction-of-lysine-199-of-human-serum-albu/Acylation of class a beta-lactamases by penicillins: A theoretical examination of the role of serine 130 and the beta-lactam carboxylate grouphttps://qtcovi.github.io/publication/2001-acylation-of-class-a-beta-lactamases-by-penicillins-a-theoretical-examination-of/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-acylation-of-class-a-beta-lactamases-by-penicillins-a-theoretical-examination-of/Evaluation of the catalytic mechanism of AICAR transformylase by pH-dependent kinetics, mutagenesis, and quantum chemical calculationshttps://qtcovi.github.io/publication/2001-evaluation-of-the-catalytic-mechanism-of-aicar-transformylase-by-ph-dependent-ki/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-evaluation-of-the-catalytic-mechanism-of-aicar-transformylase-by-ph-dependent-ki/Molecular dynamics simulations of the mononuclear zinc-beta-lactamase from Bacillus cereushttps://qtcovi.github.io/publication/2001-molecular-dynamics-simulations-of-the-mononuclear-zinc-beta-lactamase-from-bacil/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-molecular-dynamics-simulations-of-the-mononuclear-zinc-beta-lactamase-from-bacil/Molecular dynamics study of the IIA binding site in human serum albumin: Influence of the protonation state of Lys195 and Lys199https://qtcovi.github.io/publication/2001-molecular-dynamics-study-of-the-iia-binding-site-in-human-serum-albumin-influenc/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-molecular-dynamics-study-of-the-iia-binding-site-in-human-serum-albumin-influenc/Quantum chemical study of ester aminolysis catalyzed by a single adenine: A reference reaction for the ribosomal peptide synthesishttps://qtcovi.github.io/publication/2001-quantum-chemical-study-of-ester-aminolysis-catalyzed-by-a-single-adenine-a-refer/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-quantum-chemical-study-of-ester-aminolysis-catalyzed-by-a-single-adenine-a-refer/Critical assessment of the performance of the semiempirical divide and conquer method for single point calculations and geometry optimizations of large chemical systemshttps://qtcovi.github.io/publication/2000-critical-assessment-of-the-performance-of-the-semiempirical-divide-and-conquer-m/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-critical-assessment-of-the-performance-of-the-semiempirical-divide-and-conquer-m/Zinc metallo-beta-lactamase from Bacteroides fragilis: A quantum chemical study on model systems of the active sitehttps://qtcovi.github.io/publication/2000-zinc-metallo-beta-lactamase-from-bacteroides-fragilis-a-quantum-chemical-study-o/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-zinc-metallo-beta-lactamase-from-bacteroides-fragilis-a-quantum-chemical-study-o/