activity
20092019
most citedDeep Neural Network Computes Electron Densities and Energies of a Large Set of Organic Molecules Faster than Density Functional Theory (DFT)

36 citations · 75 across the 6 of their papers we have counts for

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Showing 2017Show all

2 papers · 1 filter

physics.chem-ph2017★ 19 cited

Quantum Mechanics / Coarse-Grained Molecular Mechanics (QM/CG-MM)

Anton V. Sinitskiy, Gregory A. Voth

Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular…

q-bio.BM2017★ 8 cited

Theoretical restrictions on longest implicit timescales in Markov state models of biomolecular dynamics

Anton V. Sinitskiy, Vijay S. Pande

Markov state models (MSMs) have been widely used to analyze computer simulations of various biomolecular systems. They can capture conformational transitions much slower than an av…