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Balanced polarizable Drude force field parameters for molecular anions: phosphates, sulfates, sulfamates, and oxides
Abhishek A. Kognole, Asaminew H. Aytenfisu, Alexander D. MacKerell
University of Maryland, Baltimore
来源Journal of Molecular Modeling
年份2020
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Advanced Physical and Chemical Molecular Interactions · Protein Structure and Dynamics
参考文献 93
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被引 539Sebastian Metz, Johannes Kästner, Alexey A. Sokol · Wiley Interdisciplinary Reviews Computational Molecular Science · 2013
CHARMM : The Energy Function and Its Parameterization
被引 86Alexander D. MacKerell, Bernard R. Brooks, Charles L. Brooks · Encyclopedia of Computational Chemistry · 1998
Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator
被引 384Pedro E. M. Lopes, Jing Huang, Jihyun Shim · Journal of Chemical Theory and Computation · 2013
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CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed
被引 137Wonmuk Hwang, Steven L. Austin, Arnaud Blondel · The Journal of Physical Chemistry B · 2024
A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization
被引 120Élise Duboué-Dijon, Matti Javanainen, Pauline Delcroix · The Journal of Chemical Physics · 2020
SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations
被引 80Martin Amezcua, Léa El Khoury, David L. Mobley · Journal of Computer-Aided Molecular Design · 2021
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