The good, the bad and the twisted: a survey of ligand geometry in protein crystal structures.
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ValidatorDB: database of up-to-date validation results for ligands and non-standard residues from the Protein Data BankImproved ligand geometries in crystallographic refinement using AFITT in PHENIXOutcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop.Models of protein-ligand crystal structures: trust, but verifyComparing pharmacophore models derived from crystal structures and from molecular dynamics simulationsUsing more than 801 296 small-molecule crystal structures to aid in protein structure refinement and analysisThe Cambridge Structural Database in retrospect and prospect.Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement packageQuantification of free ligand conformational preferences by NMR and their relationship to the bioactive conformationSurvey of phosphorylation near drug binding sites in the Protein Data Bank (PDB) and their effects.CONFECT: conformations from an expert collection of torsion patterns.Role of Ligand Reorganization and Conformational Restraints on the Binding Free Energies of DAPY Non-Nucleoside Inhibitors to HIV Reverse Transcriptase.The use of small-molecule structures to complement protein-ligand crystal structures in drug discoveryTools for ligand validation in Coot.Estimation of the protein-ligand interaction energy for model building and validation.Conformational energy range of ligands in protein crystal structures: The difficult quest for accurate understanding.AceDRG: a stereochemical description generator for ligands.Molecular dynamics simulations reveal structural insights into inhibitor binding modes and functionality in human Group IIA phospholipase A2.Strategies for carbohydrate model building, refinement and validation.Ligand fitting with CCP4.Automated identification of crystallographic ligands using sparse-density representations.Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing.Protein-ligand cocrystal structures: we can do better.Applying conformational selection theory to improve crossdocking efficiency in 3-phosphoinositide dependent protein kinase-1.When Does Chemical Elaboration Induce a Ligand To Change Its Binding Mode?Molecular recognition of thiaclopride by Aplysia californica AChBP: new insights from a computational investigation.An integrated suite of modeling tools that empower scientists in structure- and property-based drug design.How Diverse Are the Protein-Bound Conformations of Small-Molecule Drugs and Cofactors?Validation of ligands in macromolecular structures determined by X-ray crystallography.When Inhibitors Do Not Inhibit: Critical Evaluation of Rational Drug Design Targeting Chorismate Mutase fromMycobacterium tuberculosis
P2860
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P2860
The good, the bad and the twisted: a survey of ligand geometry in protein crystal structures.
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
2012年论文
@zh
2012年论文
@zh-cn
name
The good, the bad and the twis ...... in protein crystal structures.
@en
type
label
The good, the bad and the twis ...... in protein crystal structures.
@en
prefLabel
The good, the bad and the twis ...... in protein crystal structures.
@en
P2860
P1476
The good, the bad and the twis ...... in protein crystal structures
@en
P2093
Jana Hennemann
John Liebeschuetz
P2860
P2888
P304
P356
10.1007/S10822-011-9538-6
P577
2012-01-14T00:00:00Z
P5875
P6179
1017558279