Toward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarization
Despite considerable advances in computing power, atomistic simulations under nonperiodic boundary conditions, with Coulombic electrostatic interactions and in systems large enough to reduce finite-size associated errors in thermodynamic quantities to within the thermal energy, are still not afford...
| Main Authors: | , |
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| Format: | Online |
| Language: | English |
| Published: |
Springer Berlin Heidelberg
2015
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4470580/ |