Application of a polarizable force field to calculations of relative protein-ligand binding affinities

Application of a polarizable force field to calculations of relative protein-ligand binding affinities

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http://www.wikidata.org/entity/Q36802557
Physics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.The future of molecular dynamics simulations in drug discovery.Birth and future of multiscale modeling for macromolecular systems (Nobel Lecture).Solvation properties of N-acetyl-β-glucosamine: molecular dynamics study incorporating electrostatic polarization.Trypsin-ligand binding free energies from explicit and implicit solvent simulations with polarizable potential.Molecular simulations of ion channels: a quantum chemist's perspective.Thermodynamics calculation of protein-ligand interactions by QM/MM polarizable charge parameters.Current and emerging opportunities for molecular simulations in structure-based drug design.Valence state parameters of all transition metal atoms in metalloproteins--development of ABEEMσπ fluctuating charge force field.Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields.Biomacromolecular quantitative structure-activity relationship (BioQSAR): a proof-of-concept study on the modeling, prediction and interpretation of protein-protein binding affinity.Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integration.
P2860

Application of a polarizable force field to calculations of relative protein-ligand binding affinities

Item
http://www.wikidata.org/entity/Q36802557
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年論文
@yue
2008年論文
@zh-hant
2008年論文
@zh-hk
2008年論文
@zh-mo
2008年論文
@zh-tw
2008年论文
@wuu
2008年论文
@zh
2008年论文
@zh-cn
name
Application of a polarizable f ...... tein-ligand binding affinities
@ast
Application of a polarizable f ...... tein-ligand binding affinities
@en
type
label
Application of a polarizable f ...... tein-ligand binding affinities
@ast
Application of a polarizable f ...... tein-ligand binding affinities
@en
prefLabel
Application of a polarizable f ...... tein-ligand binding affinities
@ast
Application of a polarizable f ...... tein-ligand binding affinities
@en
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P577
P5875
P698
P921
P932
P356
P1433
P1476
Application of a polarizable f ...... tein-ligand binding affinities
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P577
P5875
P698
P921
P932