Quantum Simulation
21 papers for year 2012 from PubMed
Showing 1-12 of 21
A systematical comparison of DFT methods in reproducing the interaction energies of halide series with protein moieties.
Liu X, Zhou P, Shang Z
2012
PubMed
Journal of molecular modeling
Alchemical prediction of hydration free energies for SAMPL.
Mobley DL, Liu S, Cerutti DS, Swope WC, Rice JE
2012
PubMed
Journal of computer-aided molecular design
Aromatic character of heptafulvene and its complexes with halogen atoms.
Krygowski TM, Oziminski WP, Cyrański MK
2012
PubMed
Journal of molecular modeling
Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding: density functional and ONIOM study and principal component analysis.
Treesuwan W, Hirao H, Morokuma K, Hannongbua S
2012
PubMed
Journal of molecular modeling
DFT energy optimization of a large carbohydrate: cyclomaltohexaicosaose (CA-26).
Schnupf U, Momany FA
2012
PubMed
The journal of physical chemistry. B
Dynamic water networks in cytochrome cbb3 oxidase.
Sharma V, Wikström M, Kaila VR
2012
PubMed
Biochimica et biophysica acta
Hydrogen storage in C3Ti complex using quantum chemical methods and molecular dynamics simulations.
Kalamse V, Wadnerkar N, Chaudhari A
2012
PubMed
Journal of molecular modeling
Influence of point defects on the electronic properties of boron nitride nanosheets.
Anota EC, Gutiérrez RE, Morales AE, Cocoletzi GH
2012
PubMed
Journal of molecular modeling
Magnetoencephalography: From SQUIDs to neuroscience. Neuroimage 20th anniversary special edition.
Hari R, Salmelin R
2012
PubMed
NeuroImage
Molecular mechanics modeling of azobenzene-based photoswitches.
Duchstein P, Neiss C, Görling A, Zahn D
2012
PubMed
Journal of molecular modeling
Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field.
Beckstein O, Iorga BI
2012
PubMed
Journal of computer-aided molecular design
Quantum chemical modeling study of adsorption of benzoic acid on anatase TiO2 nanoparticles.
Wahab HS
2012
PubMed
Journal of molecular modeling