Concepedia

Interpretable molecular models for molybdenum disulfide and insight into selective peptide recognition

Juan Liu, Jin Zeng, Cheng Zhu, Jianwei Miao, Yu Huang, Hendrik Heinz

Chemical Science · 2020 · 53 citations · 95 references

DOIFull text

Open access

Concepts

Abstract

-based nanomaterials and electrolyte interfaces up to a billion atoms with high accuracy, including multiscale simulations from the quantum scale to the microscale.

References

95

Development and testing of a general amber force field

Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry · 2004 · 19.6K citations

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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

William L. Jorgensen, David S. Maxwell, Julian Tirado‐Rives · Journal of the American Chemical Society · 1996 · 15.3K citations

, , +17

DREIDING: a generic force field for molecular simulations

Stephen L. Mayo, Barry D. Olafson, William A. Goddard · The Journal of Physical Chemistry · 1990 · 6.5K citations

, , +15

COMPASS:  An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds

Huai Sun · The Journal of Physical Chemistry B · 1998 · 5.9K citations

, , +17

CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data

Jing Huang, Alexander D. MacKerell · Journal of Computational Chemistry · 2013 · 4.5K citations · Full text

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