From the 1 of 4 linked papers with an AI index.
4 papers
Exploring the use of quantum computing for facilitating spatially and temporally resolved models of a biological cell
Muralikrishnan Gopalakrishnan Meena, Dileep Kishore, Jerry M. Parks +5
The paper evaluates how quantum computing could enable multiscale whole‑cell simulations by analyzing potential speedups for atomistic, network, and spatial models and outlining al…
Rotational Memory Function of SPC/E water
Dilipkumar N. Asthagiri, Dmitry V. Matyushov
Memory effects are essential for dynamics of condensed materials and are responsible for non-exponential relaxation of correlation functions of dynamic variables through the memory…
Equipartition and the temperature of maximum density of TIP4/2005 water
Dilipkumar N. Asthagiri, Thiago Pinheiro dos Santos, Thomas L. Beck
We simulate TIP4P/2005 water in the temperature range of 257 K to 318 K with time-steps 0.25, 0.50, 2.00, and 4.00 fs. The density-temperature behavior obtained using 0.25 or…
Consequences of the failure of equipartition for the p-V behavior of liquid water and the hydration free energy components of a small protein
Dilipkumar N. Asthagiri, Arjun Valiya Parambathu, Thomas L. Beck
Earlier we showed that in the molecular dynamics simulation of a rigid model of water it is necessary to use an integration time-step fs to ensure equipartition betw…