The influence of Adrian Roitberg in computational chemistry research at the University of Buenos Aires

D. A. ESTRIN

Chicago

Conferencia; American Chemical Society Fall Meeting; 2022

American Chemical Society

Theinfluence of Adrián Roitberg in computational chemistry research atthe university of Buenos AiresIhave known Adrián for more than 40 years, since the early days inwhich both of us were Chemistry students at the School of Sciences ofthe University of Buenos Aires. We met occasionally during thefollowing years, but we started to collaborate actively about 20years ago. At that moment, Adrián brought to our attention a reallynice problem, regarding nitrate ion aqueous solution that fitted verywell into our efforts to develop a multi scale QM-MM code. This veryseemingly simple problem contained a lot of very interesting ideasregarding the interplay between solvation and dynamics. In thefollowing years we went further into the QM-MM world, obtainingpioneering results into computing reactive processes free energyprofiles using the Jarzinski inequality, as well as in applicationsto elucidate enzymatic mechanisms, such as peptydylglycine alphahydroxylating monooxygenase. Other very fruitful field ofcollaboration was in understanding the connection between structure,dynamics, and function of heme proteins. In this area we studiedseveral insect nitrophorins as well as myoglobin and hemoglobin usingdifferent tools ranging from electronic structure calculations, toclassical atomistic, constant pH, and coarse grain MD simulations. p { margin-bottom: 0.25cm; direction: ltr; color: #00000a; line-height: 115%; text-align: left; orphans: 2; widows: 2 }p.western { font-family: "Liberation Serif", serif; font-size: 12pt; so-language: es-AR }p.cjk { font-family: "Noto Serif CJK SC"; font-size: 12pt; so-language: zh-CN }p.ctl { font-family: "Lohit Devanagari"; font-size: 12pt; so-language: hi-IN }a:link { so-language: zxx }