Research

 

Research Publication
Visiting Asst. Prof. of Physics Paul Nerenberg
1/21/2014
 
 
Dail Chapman (SCR '13), Jon Steck (CMC '13), and Visiting Assistant Professor of Physics Paul Nerenberg have just reported a paper on improving the accuracy of molecular dynamics (MD) force fields for simulating biomolecular systems. By comprehensively optimizing the van der Waals interactions between all of the atom types found in proteins, Dail and Jon were able to achieve a level of accuracy previously thought to be unattainable in fixed-charge MD simulations. The paper, "Optimizing Protein–Protein van der Waals Interactions for the AMBER ff9x/ff12 Force Field", appears in the January 2014 issue of Journal of Chemical Theory and Computation.  
http://pubs.acs.org/doi/abs/10.1021/ct400610x  

 

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