CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model
By Sandeep Patel, Alexander D. MacKerell, Charles L. Brooks III. Journal of Computational Chemistry, 2004
407 citations recorded by the source corpus.
Subfields: Atomic and Molecular Physics, and Optics, Molecular Biology, Physical and Theoretical Chemistry
View Paper: https://www.semanticscholar.org/paper/236994352df5ee72c3324a93970c2cff1b9f5b86
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In Atomic and Molecular Physics, and Optics
In Molecular Biology
In Physical and Theoretical Chemistry
Citations in the corpus
- Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies (2014, unknown): “for small organic molecules for use with the simulation packages CHARMM [8, 9] and GROMACS [10, 11] based”
- Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems (2006, background): “The field of polarizable force field development is now witnessing rapid growth as several groups are pursuing fully self-consistent models for biomacromolecules [3,4,6, 7,24,101,102]; in fact, each of the major players has a firstgeneration force field available for small molecules as well as, in l”
- ff14SB: Improving the accuracy of protein side chain and backbone parameters from ff99SB (2015, unknown): “strategy may be the dominant factors limiting accuracy: (1) the lack of backbone fitting data outside gas-phase minima and (2) using pre-polarized MM partial charges intended for aqueous solution simulations while fitting dihedral parameters against gas-phase QM data.”