Xingqing Xiao

Design of parallel β-sheet nanofibrils using Monte Carlo search, coarse-grained simulations, and experimental testing

PROTEIN SCIENCE, 33(8).

Design of 8-mer peptides that block <i>Clostridioides difficile</i> toxin A in intestinal cells

COMMUNICATIONS BIOLOGY, 6(1).

<p>De novo discovery of peptide-based affinity ligands for the fab fragment of human immunoglobulin G</p>

JOURNAL OF CHROMATOGRAPHY A, 1669.

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.

Sequence patterns and signatures: Computational and experimental discovery of amyloid-forming peptides

PNAS NEXUS, 1(5).

De novo design of peptides that coassemble into beta sheet-based nanofibrils

SCIENCE ADVANCES, 7(36).

Engineering β-Sheet Peptide Coassemblies for Biomaterial Applications

The Journal of Physical Chemistry B, 125(50), 13599–13609.

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.

Novel peptide ligands for antibody purification provide superior clearance of host cell protein impurities

JOURNAL OF CHROMATOGRAPHY A, 1625.

All-silica zeolites screening for capture of toxic gases from molecular simulation

CHINESE JOURNAL OF CHEMICAL ENGINEERING, 27(1), 174–181.

Computational Study of Thermosensitivity of Liposomes Modulated by Leucine Zipper-Structured Lipopeptides

ACTA PHYSICO-CHIMICA SINICA, 35(6), 598–606.

Computational study of transition states for reaction path of energetic material TKX-50

JOURNAL OF ENERGETIC MATERIALS, 37(2), 240–250.

In Silico Discovery and Validation of Neuropeptide-Y-Binding Peptides for Sensors

The Journal of Physical Chemistry B, 124(1), 61–68.

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.

Advancing Peptide-Based Biorecognition Elements for Biosensors Using in-Silico Evolution

ACS SENSORS, 3(5), 1024–1031.

Capture of pure toxic gases through porous materials from molecular simulations

MOLECULAR PHYSICS, Vol. 116, pp. 2095–2107.

Potent aromatase inhibitors and molecular mechanism of inhibitory action

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 143, 426–437.

Extended Concerted Rotation Technique Enhances the Sampling Efficiency of the Computational Peptide-Design Algorithm

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13(11), 5709–5720.

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.

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.

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.

Probe the Binding Mode of Aristololactam-beta-D-glucoside to Phenylalanine Transfer RNA in Silico

CHEMISTRYSELECT, 1(17), 5430–5439.

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.

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.

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.

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.

Molecular recognition mechanism of peptide chain bound to the tRNA(Lys3) anticodon loop in silico

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 33(1), 14–27.

Phase Separation Behavior of Mixed Lipid Systems at Neutral and Low pH: Coarse-Grained Simulations with DMD/LIME

LANGMUIR, 31(3), 1086–1094.

Amino Acid Signature Enables Proteins to Recognize Modified tRNA

Biochemistry, 53(7), 1125–1133.

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.