Limiting assumptions in molecular modeling: electrostatics.
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Evaluation of CM5 Charges for Condensed-Phase Modeling.Assessing the potential of atomistic molecular dynamics simulations to probe reversible protein-protein recognition and binding.Generalized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors.Calculating the sensitivity and robustness of binding free energy calculations to force field parameters.Classical electrostatics for biomolecular simulations.Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals.Do adsorbed drugs onto P-glycoprotein influence its efflux capability?
P2860
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P2860
Limiting assumptions in molecular modeling: electrostatics.
description
2013 nî lūn-bûn
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2013年の論文
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name
Limiting assumptions in molecular modeling: electrostatics.
@en
type
label
Limiting assumptions in molecular modeling: electrostatics.
@en
prefLabel
Limiting assumptions in molecular modeling: electrostatics.
@en
P2860
P1476
Limiting assumptions in molecular modeling: electrostatics.
@en
P2093
Garland R Marshall
P2860
P2888
P304
P356
10.1007/S10822-013-9634-X
P577
2013-01-26T00:00:00Z
P5875
P6179
1011984543