Keywords
Periodic boundary conditionsMolecular dynamicsSolvationStatistical physicsBoundary value problemBoundary (topology)PhysicsBiological systemChemistryComputational chemistryMathematicsMoleculeMathematical analysisBiology
Affiliated Institutions
Related Publications
CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model
Abstract A fluctuating charge (FQ) force field is applied to molecular dynamics simulations for six small proteins in explicit polarizable solvent represented by the TIP4P‐FQ po...
An Efficient, Box Shape Independent Non-Bonded Force and Virial Algorithm for Molecular Dynamics
A notation is introduced and used to transform a conventional specification of the non-bonded force and virial algorithm in the case of periodic boundary conditions into an alte...
Energy and energy derivatives for molecular solutes: Perspectives of application to hybrid quantum and molecular methods
We examine the state of the art of the solvation procedure called the polarizable continuum model (PCM), focusing our attention on the basic properties: energy of the solute, so...
Analytical derivatives for molecular solutes. I. Hartree–Fock energy first derivatives with respect to external parameters in the polarizable continuum model
Analytical expressions for the derivatives of the free energy of solution of molecular solutes with respect to the dielectric constant and to a parameter defining the size of th...
Analytical first and second energy derivatives of the generalized conductorlike screening model for free energy of solvation
We present analytical expressions for the first and second energy derivatives of our recently proposed generalized conductorlike screening model (GCOSMO) for free energy of solv...
Publication Info
- Year
- 2006
- Type
- article
- Volume
- 760
- Issue
- 1-3
- Pages
- 91-98
- Citations
- 19
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
19
OpenAlex
Cite This
Eva-Stina Riihimäki,
José M. Martı́nez,
Lars Kloo
(2006).
An evaluation of non-periodic boundary condition models in molecular dynamics simulations using prion octapeptides as probes.
Journal of Molecular Structure THEOCHEM
, 760
(1-3)
, 91-98.
https://doi.org/10.1016/j.theochem.2005.11.027
Identifiers
- DOI
- 10.1016/j.theochem.2005.11.027