finite-difference algorithm / carbonyl groups / hydrogen-bonded network / energy minimization / structural energy restraints / carboxylate groups / experimental solvation free energy / inner site / constant area-isothermal isobaric algorithm / lower site / atomic systems / biological systems / high electrostatic energy barrier / upper site / aqueous salt solution / dynamic macromolecular systems / outer site / simulation systems / simulation protocol / construction protocol / backbone amide / energy / /
Organization
Weill Medical College / Biophysical Society / Cornell University / New York / Department of Biochemistry and Structural Biology / Universite´ / /
Person
Van Shaike / Benoı / /
Position
backbone carbonyl CAO / backbone CAO group of Glu71 / representative / COO / /