Molecular design and systematic optimization of a halogen‐bonding system between the asthma interleukin‐5 receptor and its cyclic peptide ligand

Machine annealing‐guided navigation of antihypertensive food peptide selectivity between human ACE N‐ and C‐domains in structurally interacting diversity space

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A Structure-based Data Set of Protein–Peptide Affinities and its Nonredundant Benchmark: Potential Applications in Computational Peptidology

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Integrated unsupervised–supervised modeling and prediction of protein–peptide affinities at structural level

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Orthogonal threading‐through‐β‐sheet design of lung cancer EGFR extracellular domain‐derived peptidic mimotopes binding to anti‐EGFR antibody

(2022) Xian‐Chao Zhang et al.   Chemical Biology & Drug Design

Coupled folding-upon-binding of human tumor suppressor MIG6 to lung cancer EGFR kinase domain and molecular trimming/stapling of MIG6-derived β-hairpins to target the coupling event

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Systematic analysis and comparison of peptide specificity and selectivity between their cognate receptors and noncognate decoys

(2022) Jianping Shu et al.   JOURNAL OF MOLECULAR RECOGNITION

Targeting peptide‐mediated interactions in omics

(2022) Jing Lin et al.   PROTEOMICS

Systematic Comparison and Comprehensive Evaluation of 80 Amino Acid Descriptors in Peptide QSAR Modeling

(2021) Peng Zhou et al.   Journal of Chemical Information and Modeling

Interleukin‐25 recognition by its unique receptor IL‐17Rb via two discrete linear and cyclic epitopes

(2021) Tao Wu et al.   Chemical Biology & Drug Design

Comprehensive Evaluation of Fourteen Docking Programs on Protein–Peptide Complexes

(2020) Gaoqi Weng et al.   Journal of Chemical Theory and Computation

Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches

(2018) Huiyong Sun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural Basis of Interleukin-5 Inhibition by the Small Cyclic Peptide AF17121

(2018) Jan-Philipp Scheide-Noeth et al.   JOURNAL OF MOLECULAR BIOLOGY

Peptide selectivity between the PDZ domains of human pregnancy-related serine proteases (HtrA1, HtrA2, HtrA3, and HtrA4) can be reshaped by different halogen probes

(2017) Mei-Ling Sun et al.   JOURNAL OF MOLECULAR RECOGNITION

GalaxyWEB server for protein structure prediction and refinement

(2012) J. Ko et al.   NUCLEIC ACIDS RESEARCH

Characterization of PDZ domain–peptide interactions using an integrated protocol of QM/MM, PB/SA, and CFEA analyses

(2011) Feifei Tian et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Halogen BondingA Novel Interaction for Rational Drug Design?

(2009) Yunxiang Lu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Halogen bonds as orthogonal molecular interactions to hydrogen bonds

(2009) Andrea Regier Voth et al.   Nature Chemistry