75 citations · 326 across the 9 of their papers we have counts for
9 papers
A molecular perspective on the limits of life: Enzymes under pressure
Q. Huang, K. N. Tran, J. M. Rodgers +3
From a purely operational standpoint, the existence of microbes that can grow under extreme conditions, or "extremophiles", leads to the question of how the molecules making up the…
Deconstructing classical water models at interfaces and in bulk
Richard C. Remsing, Jocelyn M. Rodgers, John D. Weeks
Using concepts from perturbation and local molecular field theories of liquids we divide the potential of the SPC/E water model into short and long ranged parts. The short ranged p…
Waste-recycling Monte Carlo with optimal estimates: application to free energy calculations in alloys
Gilles Adjanor, Manuel Athènes, Jocelyn M. Rodgers
The estimator proposed recently by Delmas and Jourdain for waste-recycling Monte Carlo achieves variance reduction optimally with respect to a control variate that is evaluated dir…
On the efficient and accurate short-ranged simulations of uniform polar molecular liquids
Jocelyn M. Rodgers, Zhonghan Hu, John D. Weeks
We show that spherical truncations of the 1/r interactions in models for water and acetonitrile yield very accurate results in bulk simulations for all site-site pair correlation f…
Accurate Thermodynamics for Short-Ranged Truncations of Coulomb Interactions in Site-Site Molecular Models
Jocelyn M. Rodgers, John D. Weeks
Coulomb interactions are present in a wide variety of all-atom force fields. Spherical truncations of these interactions permit fast simulations but are problematic due to their in…
Exact relations between charge-density functions determining the total Coulomb energy and the dielectric constant for a mixture of neutral and charged site-site molecules
Jocelyn M. Rodgers, John D. Weeks
We extend results developed by Chandler [J. Chem. Phys. 65, 2925 (1976)] for the dielectric constant of neutral site-site molecular models to mixtures of both charged and uncharged…