Rational truncation, mutation, and halogenation of bradykinin neuropeptides as potent ACEII inhibitors by integrating molecular dynamics simulations, quantum mechanics calculations, and in vitro assays

Systematic Modeling, Prediction, and Comparison of Domain–Peptide Affinities: Does it Work Effectively With the Peptide QSAR Methodology?

(2022) Qian Liu et al.   Frontiers in Genetics

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

(2022) Peng Zhou et al.   BRIEFINGS IN BIOINFORMATICS

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

Identification of Potential Peptide Inhibitors of ACE-2 Target of SARS-CoV-2 from Buckwheat & Quinoa

(2021) Ashok Nanjaiah Rangaswamy et al.   International Journal of Peptide Research and Therapeutics

Brain Renin–Angiotensin System as Novel and Potential Therapeutic Target for Alzheimer’s Disease

(2021) Raúl Loera-Valencia et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Molecular modeling and rational design of noncovalent halogen⋯oxygen⋯hydrogen motif at the complex interface of EGFR kinase domain with RALT peptide

(2021) Hualong Gu et al.   CHEMICAL PHYSICS

Role of brain renin angiotensin system in neurodegeneration: An update

(2020) Oyesiji A. Abiodun et al.   SAUDI JOURNAL OF BIOLOGICAL SCIENCES

Angiotensin‐converting enzyme‐2 ( ACE2 ), SARS‐CoV ‐2 and pathophysiology of coronavirus disease 2019 ( COVID ‐19)

(2020) Arno R. Bourgonje et al.   JOURNAL OF PATHOLOGY

A Comprehensive Review on Current Advances in Peptide Drug Development and Design

(2019) Andy Chi-Lung Lee et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Self-binding peptides: Binding-upon-folding versus folding-upon-binding

(2019) Zhongyan Li et al.   JOURNAL OF THEORETICAL BIOLOGY

Why the first self-binding peptide of human c-Src kinase does not contain class II motif but can bind to its cognate Src homology 3 domain in class II mode?

(2019) Peng Zhou et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Machine Learning in Quantitative Protein–Peptide Affinity Prediction: Implications for Therapeutic Peptide Design

(2018) Zhongyan Li et al.   CURRENT DRUG METABOLISM

Targeting Self-Binding Peptides as a Novel Strategy To Regulate Protein Activity and Function: A Case Study on the Proto-oncogene Tyrosine Protein Kinase c-Src

(2017) Zhengya Bai et al.   Journal of Chemical Information and Modeling

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

Disrupting the intramolecular interaction between proto-oncogene c-Src SH3 domain and its self-binding peptide PPII with rationally designed peptide ligands

(2017) Peng Zhou et al.   Artificial Cells Nanomedicine and Biotechnology

Structure-Based Design of a Br Halogen Bond at the Complex Interface of the Human Placental HtrA1 PDZ Domain with Its Heptapeptide Ligand

(2016) Shuo-Fen Dou et al.   ARCHIV DER PHARMAZIE

Orlistat response to missense mutations in lipoprotein lipase

(2016) Huayou Chen et al.   BIOTECHNOLOGY AND APPLIED BIOCHEMISTRY

A two-step binding mechanism for the self-binding peptide recognition of target domains

(2016) Chao Yang et al.   Molecular BioSystems

The ONIOM Method and Its Applications

(2015) Lung Wa Chung et al.   CHEMICAL REVIEWS

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

(2015) Samuel Genheden et al.   Expert Opinion on Drug Discovery

Self-Binding Peptides: Folding or Binding?

(2015) Chao Yang et al.   Journal of Chemical Information and Modeling

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

QM/MM–PB/SA scoring of the interaction strength between Akt kinase and apigenin analogues

(2014) Jian Lu et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Structural and energetic insights into the intermolecular interaction among human leukocyte antigens, clinical hypersensitive drugs and antigenic peptides

(2014) Chao Yang et al.   MOLECULAR SIMULATION

Rational Design of Angiotensin-I-Converting Enzyme Inhibitory Peptides by Integrating in silico Modeling and an in vitro Assay

(2013) Tao Jing et al.   ChemMedChem

What are the ideal properties for functional food peptides with antihypertensive effect? A computational peptidology approach

(2013) Peng Zhou et al.   FOOD CHEMISTRY

Bioactive Peptides: Synthesis, Properties, and Applications in the Packaging and Preservation of Food

(2012) Paula Judith Perez Espitia et al.   COMPREHENSIVE REVIEWS IN FOOD SCIENCE AND FOOD SAFETY

Free Energy Calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area Method

(2012) Nadine Homeyer et al.   Molecular Informatics

Molecular recognition and regulation of human angiotensin-I converting enzyme (ACE) activity by natural inhibitory peptides

(2012) Geoffrey Masuyer et al.   Scientific Reports

Integrating In Silico and In vitro Approaches to Dissect the Stereoselectivity of Bacillus subtilis Lipase A toward Ketoprofen Vinyl Ester

(2011) Zhong Ni et al.   Chemical Biology & Drug Design

A Combination of Computational and Experimental Approaches to Investigate the Binding Behavior of B.sub Lipase A Mutants with Substrate pNPP

(2011) Zhong Ni et al.   Molecular Informatics

ACE2/ANG-(1–7)/Mas pathway in the brain: the axis of good

(2010) Ping Xu et al.   AMERICAN JOURNAL OF PHYSIOLOGY-REGULATORY INTEGRATIVE AND COMPARATIVE PHYSIOLOGY

Brain-Selective Overexpression of Human Angiotensin-Converting Enzyme Type 2 Attenuates Neurogenic Hypertension

(2009) Yumei Feng et al.   CIRCULATION RESEARCH

Angiotensin-converting enzyme 2: a new target for neurogenic hypertension

(2009) Yumei Feng et al.   EXPERIMENTAL PHYSIOLOGY

Halogen BondingA Novel Interaction for Rational Drug Design?

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

Ab initiocalculations on halogen-bonded complexes and comparison with density functional methods

(2008) Yun-Xiang Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Characterization of Domain–Peptide Interaction Interface: A Case Study on the Amphiphysin-1 SH3 Domain

(2008) Tingjun Hou et al.   JOURNAL OF MOLECULAR BIOLOGY

Angiotensin-converting enzyme 2 in the brain: properties and future directions

(2008) Huijing Xia et al.   JOURNAL OF NEUROCHEMISTRY