Browsing by Subject "Molecular dynamics"
Now showing items 1-3 of 3
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CONSTANT-pH MOLECULAR DYNAMICS SIMULATIONS: DEVELOPMENT AND APPLICATIONS
(2012)Constant-pH molecular dynamics has recently emerged as a useful technique for studying the microscopic details underlying pH dependent properties of proteins. We further develop continuous constant-pH molecular dynamics ... -
CONSTANT-pH MOLECULAR DYNAMICS SIMULATIONS: DEVELOPMENT AND APPLICATIONS
(2012)Constant-pH molecular dynamics has recently emerged as a useful technique for studying the microscopic details underlying pH dependent properties of proteins. We further develop continuous constant-pH molecular dynamics ... -
Molecular Dynamics Simulations of Aqueous Systems at the Solid-Liquid Interface
(2010)Interfacial water properties determine a number of phenomena in geology, biological systems, and ion-exchange processes. The behavior of water at the solid-liquid interface plays an important role in multiple applications ...