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Dennis C. Glass
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Dennis C. Glass

Graduate Student

(2009 - 2012)


Biography:

Diploma in Physics, 2008, University of Heidelberg, Germany

 

Dennis received his Diploma in Physics at University of Heidelberg in 2008. He came to the US in 2009 to join the GST graduate school and the CMB group at ORNL and investigated the influence of water models on the temperature dependence of hydration water and protein dynamics in simulation. Afterwards, he investigated NMR order parameters as proxy for protein side-chain entropy. Currently, he is working on a computationally affordable coarse-grained force field for the simulation of cellulosic biomass.

 

Publications

J. Chem. Theory Comput., 2010, 1390

 

Projects

Fig. 1

Fig. 1: Investigation of the influence of water models on temperature dependent hydration water and protein dynamics (J. Chem. Theory Comput., 2010, 1390).

 

Fig. 2

Fig. 2: Entropy, as part of the free energy, is a key determining factor in biomolecular processes. NMR measured generalized squared order parameters can be related to configurational entropy by assuming particular motional models for the probability distribution of the probed internuclear vector. However, some drawbacks exist and are investigated.

 

Fig. 3

Fig. 3: A possible way to extend time and length-scale in molecular simulation is to use coarse-graining: The system is modeled in a reduced representation. Due to the elimination of fine interaction details the simulation of a coarse-grained (CG) system proceeds faster than for an all-atom model of the same system. A CG approach that our laboratory (Kei Moritsugu et al.) has recently developed is REACH (Realistic Extension Algorithm via Covariance Hessian). The underlying principle of REACH is to obtain, from atomistic simulations, information on correlated motion that is used to construct a coarse-grained simulation model. The method is, in principle, a direct mapping of the atomistic force field onto the coarse-grained model without the need for iterative optimization. Here, we use REACH to develop a computationally affordable coarse-grained force field for the simulation of cellulosic biomass.