Potential energy functions: From consistent force fields to spectroscopically determined polarizable force fields
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Summary
The spectroscopically determined force field (SDFF) procedure guarantees agreement by imposing it as an initial constraint on parameter optimization, and accomplishes this by an analytical transformation of ab initio “data” into the energy function format.
- Type
- review
- Published
- 2003-03-01
- Cited by
- 58
- References
- 46
- Access
- Open access
- OpenAlex
- https://openalex.org/W2097021850
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:32654788
Keywords
Force field (fiction), Polarizability, Context (archaeology), Potential energy, Ab initio
References
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- Calculation of infrared group frequencies from molecular orbital theory—I: Out-of-plane CH2 and CH bending vibrations in substituted ethylenes
- Potential derived charges using a geodesic point selection scheme
- Direct evaluation of nonbonding interactions from ab initio calculations
- Infrared studies of the less stable cis form of N-methylformmaide and N-methylacetamide in low-temperature nitrogen matrices and vibrational analyses of the trans and cis forms of these molecules
- Ab initio studies of the conformation dependence of the spectra of stable conformers of n-pentane and n-hexane
- Molecular mechanics (MM4) vibrational frequency calculations for alkenes and conjugated hydrocarbons
- A well-behaved electrostatic potential-based method using charge restraints for deriving atomic char
- Internal and Overall Peptide Group Motion in Proteins: Molecular Dynamics Simulations for Lysozyme Compared with Results from X-ray and NMR Spectroscopy
- OPLS ALL-ATOM MODEL FOR AMINES : RESOLUTION OF THE AMINE HYDRATION PROBLEM
- Spectroscopically determined force fields for macromolecules. Part 3. Alkene chains ? In honour of P
- Consistent force field for calculation of vibrational spectra and conformations of some amides and lactam rings
- Conversion of Ab-initio Force Fields and Structures to Molecular Mechanics Energy Functions
- Spectroscopically determined force fields for macromolecules; 1 -- N-alkane chains
- Consistent force field calculations. III. Vibrations, conformations, and heats of hydrogenation of nonconjugated olefins
- Energetics Analysis of Forms I−IV Syndiotactic Polypropylene Crystal Structures
- Comparison of methods for deriving atomic charges from the electrostatic potential and moments
- Torsional potential for the “weak” C(sp2)C(sp2) bond in butadiene, biphenyl and styrene
- Chain elastic modulus of polyethylene: A spectroscopically determined force field (SDFF) study
- Spectroscopically Determined Force Fields for Macromolecules. 2. Saturated Hydrocarbon Chains
Cited by
- Tinker 8: Software Tools for Molecular Design
- Spectroscopically-tested, improved, semi-empirical potentials for biological molecules: Calculations for glycine, alanine and proline
- Conformation dependence of the CαDα stretch mode in peptides. II. Explicitly hydrated alanine peptide structures
- Limitations of the molecular multipole expansion treatment of electrostatic interactions for C-H...O and O-H...O hydrogen bonds and application of a general charge density approach.
- Quantifying Lipari–Szabo modelfree parameters from 13CO NMR relaxation experiments
- Correlated backbone torsional potentials in poly(3-methylthiophene)
- Theoretical study on the properties of linear and cyclic amides in gas phase and water solution.
- First-principle-based MD description of azobenzene molecular rods
- A scaled quantum mechanical force field and vibrational analysis for the gamma glycine crystal polymorph: Hydrogen bond stretching modes observed
- Accurate description of nitrogenous base flexibility in classical molecular dynamics simulations of nucleotides bound to proteins.
- Inclusion of charge and polarizability fluxes provides needed physical accuracy in molecular mechanics force fields
- Note: charge transfer in a hydrated peptide group is determined mainly by its intrinsic hydrogen-bond energetics.
- Optical constant, molar absorption coefficient, and imaginary molar polarizability spectra of liquid hexane at 25 °C extended to 100 cm−1 and vibrational assignment and absolute integrated intensities between 4000 and 100 cm−1
- Polarization effects in molecular mechanical force fields
- MDVRY: a polarizable classical molecular dynamics package for biomolecules
- Parameterization of peptide 13C carbonyl chemical shielding anisotropy in molecular dynamics simulations.
- Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data.
- A scaled quantum mechanical force field for the alanine–alanine zwitterions in water based on scale factors for alanine, glycine, N-methylacetamide, acetate, formate, and methylamine
- Quantum mechanical methods for drug design.
- Gaussian induced dipole polarization model
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