Xingqing Xiao
Works (29)
Updated: October 24th, 2023 05:00
2023 journal article
Design of 8-mer peptides that block Clostridioides difficile toxin A in intestinal cells
COMMUNICATIONS BIOLOGY, 6(1).
co-author countries:
United States of America 🇺🇸
www.nature.com (publisher PDF)
Sources: Web Of Science, ORCID
Added: August 27, 2023
2022 journal article
De novo discovery of peptide-based affinity ligands for the fab fragment of human immunoglobulin G
JOURNAL OF CHROMATOGRAPHY A, 1669.
co-author countries:
United States of America 🇺🇸
author keywords: Affinity ligands; Ligand design; Biorecognition; Protein chromatography; Fragment antigen binding
MeSH headings : Humans; Immunoglobulin Fab Fragments / chemistry; Immunoglobulin G; Ligands; Peptides; Tissue Distribution
Sources: Web Of Science, ORCID
Added: May 2, 2022
2022 journal article
Computational Design and Experimental Validation of ACE2-Derived Peptides as SARS-CoV-2 Receptor Binding Domain Inhibitors
JOURNAL OF PHYSICAL CHEMISTRY B, 126(41), 8129–8139.
Sources: Web Of Science, ORCID
Added: November 7, 2022
2022 journal article
Sequence patterns and signatures: Computational and experimental discovery of amyloid-forming peptides
PNAS NEXUS, 1(5).
co-author countries:
United States of America 🇺🇸
author keywords: peptide assembly design; discontinuous molecular dynamics; amyloid-forming peptides; fourier-transform infrared spectroscopy; transmission electron microscopy
Sources: Web Of Science, ORCID
Added: October 23, 2023
2021 journal article
De novo design of peptides that coassemble into beta sheet-based nanofibrils
SCIENCE ADVANCES, 7(36).
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: September 27, 2021
2021 article
Engineering beta-Sheet Peptide Coassemblies for Biomaterial Applications
Wong, K. M., Robang, A. S., Lint, A. H., Wang, Y., Dong, X., Xiao, X., … Paravastu, A. K. (2021, December 14). JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 12.
co-author countries:
United States of America 🇺🇸
MeSH headings : Biocompatible Materials; Magnetic Resonance Spectroscopy; Nanostructures; Peptides; Protein Conformation, beta-Strand
Sources: Web Of Science, ORCID
Added: January 3, 2022
2021 article
In Silico Identification and Experimental Validation of Peptide-Based Inhibitors Targeting Clostridium difficile Toxin A
Xiao, X., Sarma, S., Menegatti, S., Crook, N., Magness, S. T., & Hall, C. K. (2021, December 29). ACS CHEMICAL BIOLOGY, Vol. 17.
co-author countries:
United States of America 🇺🇸
MeSH headings : Bacterial Toxins / antagonists & inhibitors; Bacterial Toxins / chemistry; Computer Simulation; Drug Design; Enterotoxins / antagonists & inhibitors; Enterotoxins / chemistry; Models, Molecular; Peptides / chemistry; Peptides / pharmacology; Protein Binding; Protein Conformation; Protein Domains; Reproducibility of Results
Sources: Web Of Science, ORCID
Added: December 30, 2021
2020 journal article
In Silico Discovery and Validation of Neuropeptide-Y-Binding Peptides for Sensors
JOURNAL OF PHYSICAL CHEMISTRY B, 124(1), 61–68.
co-author countries:
United States of America 🇺🇸
MeSH headings : Algorithms; Amino Acid Sequence; Biomarkers / metabolism; Humans; Kinetics; Molecular Dynamics Simulation; Neuropeptide Y / analysis; Neuropeptide Y / chemistry; Neuropeptide Y / metabolism; Peptides / chemistry; Peptides / metabolism; Protein Binding; Protein Structure, Secondary
Sources: Web Of Science, ORCID
Added: February 3, 2020
2020 journal article
Novel peptide ligands for antibody purification provide superior clearance of host cell protein impurities
JOURNAL OF CHROMATOGRAPHY A, 1625.
co-author countries:
United States of America 🇺🇸
author keywords: Peptide affinity ligands; Protein A; mAb purification; Affinity chromatography; Peptide design
MeSH headings : Amino Acid Sequence; Animals; Antibodies, Monoclonal / isolation & purification; Antibodies, Monoclonal / metabolism; CHO Cells; Chromatography, Affinity / methods; Cricetinae; Cricetulus; Immunoglobulin G / isolation & purification; Immunoglobulin G / metabolism; Ligands; Peptides / chemical synthesis; Peptides / chemistry; Peptides / metabolism; Protein Binding; Staphylococcal Protein A / chemistry; Staphylococcal Protein A / metabolism
Sources: Web Of Science, ORCID
Added: August 10, 2020
2019 journal article
All-silica zeolites screening for capture of toxic gases from molecular simulation
CHINESE JOURNAL OF CHEMICAL ENGINEERING, 27(1), 174–181.
co-author countries:
China 🇨🇳 United States of America 🇺🇸
author keywords: All-silica zeolites; Toxic gases; Adsorption isotherm; GCMC simulation
Source: Web Of Science
Added: February 11, 2019
2019 journal article
Computational Study of Thermosensitivity of Liposomes Modulated by Leucine Zipper-Structured Lipopeptides
ACTA PHYSICO-CHIMICA SINICA, 35(6), 598–606.
author keywords: Leucine zipper-structured lipopeptides; Thermosensitive liposomes; Cancer therapy; Drug carrier; Molecular dynamics simulation
Source: Web Of Science
Added: April 20, 2020
2019 journal article
Computational study of transition states for reaction path of energetic material TKX-50
JOURNAL OF ENERGETIC MATERIALS, 37(2), 240–250.
co-author countries:
China 🇨🇳 United States of America 🇺🇸
author keywords: Energetic materials; TKX-50; density functional theory; transition states; equilibrium constants
Source: Web Of Science
Added: May 6, 2019
2019 journal article
Insights into the solvation and dynamic behaviors of a lithium salt in organic- and ionic liquid-based electrolytes
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21(35), 19216–19225.
co-author countries:
China 🇨🇳 Denmark 🇩🇰 United States of America 🇺🇸
Source: Web Of Science
Added: October 7, 2019
2018 journal article
Advancing Peptide-Based Biorecognition Elements for Biosensors Using in-Silico Evolution
ACS SENSORS, 3(5), 1024–1031.
co-author countries:
United States of America 🇺🇸
author keywords: troponin I; biorecognition elements; biosensor; phage displayed peptides; LSPR; computational modeling
MeSH headings : Amino Acid Sequence; Biomarkers / analysis; Biosensing Techniques / methods; Circular Dichroism; Computer Simulation; Dielectric Spectroscopy; Humans; Immunoassay; Limit of Detection; Microscopy, Electron, Scanning; Peptides / chemistry; Reproducibility of Results; Surface Plasmon Resonance; Troponin I / chemistry
Sources: Web Of Science, ORCID
Added: August 6, 2018
2018 article
Capture of pure toxic gases through porous materials from molecular simulations
MOLECULAR PHYSICS, Vol. 116, pp. 2095–2107.
co-author countries:
China 🇨🇳 United States of America 🇺🇸
author keywords: GCMC simulation; adsorption; MOFs; COFs; toxic gas
Source: Web Of Science
Added: August 6, 2018
2018 journal article
Potent aromatase inhibitors and molecular mechanism of inhibitory action
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 143, 426–437.
co-author countries:
China 🇨🇳 United States of America 🇺🇸
author keywords: Estrogen; Breast cancer; Aromatase inhibitors (AIs); Letrozole; Molecular mechanism of inhibitory action
MeSH headings : Antineoplastic Agents / chemical synthesis; Antineoplastic Agents / chemistry; Antineoplastic Agents / pharmacology; Aromatase / metabolism; Aromatase Inhibitors / chemical synthesis; Aromatase Inhibitors / chemistry; Aromatase Inhibitors / pharmacology; Cell Proliferation / drug effects; Dose-Response Relationship, Drug; Drug Screening Assays, Antitumor; Humans; MCF-7 Cells; Models, Molecular; Molecular Structure; Structure-Activity Relationship
Source: Web Of Science
Added: August 6, 2018
2017 journal article
Extended Concerted Rotation Technique Enhances the Sampling Efficiency of the Computational Peptide-Design Algorithm
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13(11), 5709–5720.
co-author countries:
United States of America 🇺🇸
MeSH headings : Algorithms; Molecular Dynamics Simulation; Peptides / chemistry
Sources: Web Of Science, ORCID
Added: August 6, 2018
2016 journal article
Adding energy minimization strategy to peptide-design algorithm enables better search for RNA-binding peptides: Redesigned N peptide binds boxB RNA
JOURNAL OF COMPUTATIONAL CHEMISTRY, 37(27), 2423–2435.
co-author countries:
United States of America 🇺🇸
author keywords: peptide-design algorithm; N peptide-boxB RNA; RNA-binding peptide; RNA tethering; energy minimization strategy
MeSH headings : Algorithms; Molecular Dynamics Simulation; Peptide Library; Peptides / chemistry; RNA, Viral / chemistry; RNA-Binding Proteins / chemistry
Sources: Web Of Science, ORCID
Added: August 6, 2018
2016 journal article
Computational insights into the destabilization of alpha-helical conformations formed by leucine zipper peptides in response to temperature
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(36), 25465–25473.
co-author countries:
China 🇨🇳 United States of America 🇺🇸
Source: Web Of Science
Added: August 6, 2018
2016 journal article
Introducing folding stability into the score function for computational design of RNA-binding peptides boosts the probability of success
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 84(5), 700–711.
co-author countries:
United States of America 🇺🇸
author keywords: peptide design; search algorithm; atomistic molecular dynamics simulation; tRNA(UUU)(Lys3); binding affinity and specificity
MeSH headings : Algorithms; Computational Biology / methods; Drug Design; Humans; Molecular Dynamics Simulation; Peptides / chemistry; Peptides / metabolism; Protein Binding; Protein Folding; Protein Stability; RNA, Transfer, Lys / chemistry; RNA, Transfer, Lys / metabolism; RNA-Binding Proteins / chemistry; RNA-Binding Proteins / metabolism; Thermodynamics
Sources: Web Of Science, ORCID
Added: August 6, 2018
2016 journal article
Probe the Binding Mode of Aristololactam-beta-D-glucoside to Phenylalanine Transfer RNA in Silico
CHEMISTRYSELECT, 1(17), 5430–5439.
co-author countries:
China 🇨🇳 Denmark 🇩🇰 United States of America 🇺🇸
author keywords: Aristololactam-beta-D-glucoside; Binding of drug molecule and RNA; Molecular docking and simulations; Molecular recognition mechanism; Phenylalanine transfer RNA
Source: Web Of Science
Added: August 6, 2018
2016 journal article
Simulation study of the ability of a computationally-designed peptide to recognize target tRNA(Lys3) and other decoy tRNAs
PROTEIN SCIENCE, 25(12), 2243–2255.
co-author countries:
United States of America 🇺🇸
author keywords: binding uniqueness; target tRNA(Lys3) UUU; binding of RNA and peptide; molecular recognition mechanism
MeSH headings : Humans; Molecular Dynamics Simulation; Peptides / chemistry; RNA, Transfer, Lys / chemistry; Thermodynamics
Sources: Web Of Science, ORCID
Added: August 6, 2018
2015 journal article
Designing Peptide Sequences in Flexible Chain Conformations to Bind RNA: A Search Algorithm Combining Monte Carlo, Self-Consistent Mean Field and Concerted Rotation Techniques
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11(2), 740–752.
co-author countries:
United States of America 🇺🇸
MeSH headings : Algorithms; Amino Acid Sequence; Anti-HIV Agents / chemical synthesis; Anti-HIV Agents / chemistry; Binding Sites; Humans; Molecular Dynamics Simulation; Monte Carlo Method; Peptides / chemical synthesis; Peptides / chemistry; Protein Conformation; RNA / chemistry; RNA, Transfer / chemistry; Rotation; Thermodynamics
Sources: Web Of Science, ORCID
Added: August 6, 2018
2015 journal article
Effect of curvature on properties of diblock copolymers confined between two coaxial cylinders: 1. Layer thickness of a curved monolayer
CHEMICAL PHYSICS LETTERS, 633, 58–64.
co-author countries:
China 🇨🇳 United States of America 🇺🇸
Source: Web Of Science
Added: August 6, 2018
2015 journal article
Effect of curvature on properties of diblock copolymers confined between two coaxial cylinders: 2. Domain adjustment in a curved bilayer
CHEMICAL PHYSICS LETTERS, 639, 326–334.
co-author countries:
China 🇨🇳 United States of America 🇺🇸
Source: Web Of Science
Added: August 6, 2018
2015 journal article
Molecular recognition mechanism of peptide chain bound to the tRNA(Lys3) anticodon loop in silico
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 33(1), 14–27.
co-author countries:
United States of America 🇺🇸
author keywords: molecular recognition; binding free energy; atomistic molecular dynamics simulation; binding affinity and specificity; peptide and tRNA(Lys3)
MeSH headings : Algorithms; Amino Acid Sequence; Amino Acids / chemistry; Amino Acids / metabolism; Anticodon / chemistry; Anticodon / genetics; Anticodon / metabolism; Computer Simulation; Humans; Models, Molecular; Molecular Sequence Data; Nucleic Acid Conformation; Peptides / chemistry; Peptides / metabolism; Phenylalanine / chemistry; Phenylalanine / metabolism; Protein Binding; Protein Folding; Protein Structure, Secondary; Protein Structure, Tertiary; RNA, Transfer, Lys / chemistry; RNA, Transfer, Lys / metabolism; Static Electricity; Thermodynamics
Sources: Web Of Science, ORCID
Added: August 6, 2018
2015 journal article
Phase Separation Behavior of Mixed Lipid Systems at Neutral and Low pH: Coarse-Grained Simulations with DMD/LIME
LANGMUIR, 31(3), 1086–1094.
co-author countries:
United States of America 🇺🇸
MeSH headings : Hydrogen-Ion Concentration; Kinetics; Lipid Bilayers / chemistry; Molecular Dynamics Simulation; Phosphatidylcholines / chemistry; Phosphoserine / chemistry; Temperature; Thermodynamics
Sources: Web Of Science, ORCID
Added: August 6, 2018
2014 journal article
Amino Acid Signature Enables Proteins to Recognize Modified tRNA
Biochemistry, 53(7), 1125–1133.
co-author countries:
United States of America 🇺🇸
MeSH headings : Algorithms; Amino Acid Sequence; Amino Acids / metabolism; Humans; Models, Molecular; Monte Carlo Method; RNA, Transfer, Lys / chemistry; RNA, Transfer, Lys / metabolism; Substrate Specificity; gag Gene Products, Human Immunodeficiency Virus / metabolism
Sources: Web Of Science, Crossref, ORCID
Added: August 6, 2018
2014 journal article
The design of a peptide sequence to inhibit HIV replication: a search algorithm combining Monte Carlo and self-consistent mean field techniques
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 32(10), 1523–1536.
co-author countries:
United States of America 🇺🇸
author keywords: protein design; Monte Carlo technique; self-consistent mean field theory; search algorithm; binding affinity and specificity
MeSH headings : Algorithms; Amino Acid Sequence; Anticodon; Computational Biology / methods; Drug Design; HIV-1 / drug effects; Humans; Molecular Sequence Data; Monte Carlo Method; Peptides / pharmacology; Protein Structure, Secondary; Protein Structure, Tertiary; Thermodynamics; Virus Replication / drug effects; Water
Sources: Web Of Science, ORCID
Added: August 6, 2018
