Development, validation, and application of adapted PEOE charges to estimate pKa values of functional groups in protein-ligand complexes.
about
Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGTStructure of the epimerization domain of tyrocidine synthetase APDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulationsA spatiotemporal characterization of the effect of p53 phosphorylation on its interaction with MDM2.On the interaction mechanisms of a p53 peptide and nutlin with the MDM2 and MDMX proteins: a Brownian dynamics study.An efficient method for calculating atomic charges of peptides and proteins from electronic populations.Predicting pKa values from EEM atomic charges.How Does the Methodology of 3D Structure Preparation Influence the Quality of pKa Prediction?On the origin of the stereoselective affinity of Nutlin-3 geometrical isomers for the MDM2 protein.Electrostatics in proteins and protein-ligand complexes.Improvements to the APBS biomolecular solvation software suite.Empirical Scoring Functions for Affinity Prediction of Protein-ligand Complexes.Electrostatic attraction of weak monoacid anions increases probability for protonation and passage through aquaporins.Homeodomain-like DNA binding proteins control the haploid-to-diploid transition in DictyosteliumBinding Pose Flip Explained via Enthalpic and Entropic Contributions.Discovery of antibiotics-derived polymers for gene delivery using combinatorial synthesis and cheminformatics modeling.Low pH-induced conformational change and dimerization of sortilin triggers endocytosed ligand release.X-ray crystal structure of human calcium-bound S100A1.Blind, one-eyed, or eagle-eyed? pKa calculations during blind predictions with staphylococcal nuclease.Structure-based analysis of CysZ-mediated cellular uptake of sulfate.Mapping histamine H4receptor–ligand binding modesCryo-EM structures of human STEAP4 reveal mechanism of iron(III) reduction
P2860
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P2860
Development, validation, and application of adapted PEOE charges to estimate pKa values of functional groups in protein-ligand complexes.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
2006年论文
@zh
2006年论文
@zh-cn
name
Development, validation, and a ...... s in protein-ligand complexes.
@en
type
label
Development, validation, and a ...... s in protein-ligand complexes.
@en
prefLabel
Development, validation, and a ...... s in protein-ligand complexes.
@en
P2093
P356
P1433
P1476
Development, validation, and a ...... s in protein-ligand complexes.
@en
P2093
Christoph A Sotriffer
Gerhard Klebe
Ingo Dramburg
Paul Czodrowski
P304
P356
10.1002/PROT.21110
P407
P577
2006-11-01T00:00:00Z