5 citations · 5 across the 4 of their papers we have counts for
5 papers
Relating solute interactions to interfacial properties
Varun Mandalaparthy, Benjamin M. Curlee, William G. Noid
Liquid interfaces are both ubiquitous and also critically important for many commercial products, modern technologies, biological processes, and environmental phenomena. The proper…
Progress toward a better BOCS: Systematic coarse-graining with local density potentials
Maria C. Lesniewski, Michael R. DeLyser, W. G. Noid
We describe version 5.0 of the Bottom-up Open-source Coarse-graining Software (BOCS) package. BOCS employs the force-matching variational principle to parameterize potentials for c…
Hessian Matching for Machine-Learned Coarse-Grained Molecular Dynamics
Sanya Murdeshwar, Sanjit Shashi, Kevin Bachelor +3
Coarse-grained (CG) molecular dynamics enables simulations of atomic systems such as biomolecules at timescales inaccessible to all-atom (AA) methods, but existing CG neural potent…
Accurate coarse-graining of small organic molecules in melts and thin films using density-dependent potentials
Sayan Dutta, Maria C. Lesniewski, Muhammad Nawaz Qaisrani +3
Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic s…
A simple theory for interfacial properties of dilute solutions
Varun Mandalaparthy, W. G. Noid
Recent studies suggest that cosolute mixtures may exert significant non-additive effects upon protein stability. The corresponding liquid-vapor interfaces may provide useful insigh…