Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study.
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Exploring Strong Interactions in Proteins with Quantum Chemistry and Examples of Their Applications in Drug DesignAccurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution.The hydration of serine: multipole moments versus point charges.Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy.The multiple roles of histidine in protein interactions.Multipolar electrostatics based on the Kriging machine learning method: an application to serine.Efficient minimization of multipole electrostatic potentials in torsion space.Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy, conjugation, polarization, and multipole transferability
P2860
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P2860
Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study.
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2004 nî lūn-bûn
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2004年の論文
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2004年学术文章
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2004年学术文章
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2004年学术文章
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2004年学术文章
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name
Intramolecular interaction ene ...... ble molecular mechanics study.
@en
Intramolecular interaction ene ...... ble molecular mechanics study.
@nl
type
label
Intramolecular interaction ene ...... ble molecular mechanics study.
@en
Intramolecular interaction ene ...... ble molecular mechanics study.
@nl
prefLabel
Intramolecular interaction ene ...... ble molecular mechanics study.
@en
Intramolecular interaction ene ...... ble molecular mechanics study.
@nl
P2093
P356
P1476
Intramolecular interaction ene ...... ble molecular mechanics study.
@en
P2093
Dennis R Salahub
Jean-François Truchon
Nohad Gresh
Sherif A Kafafi
P304
P356
10.1002/JCC.20012
P577
2004-04-01T00:00:00Z