Haohao Fu
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Explore the profile of Haohao Fu including associated specialties, affiliations and a list of published articles.
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45
Citations
323
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Recent Articles
1.
Xu X, Qin W, Fu H, Li R, Chen C, Sun B, et al.
Anal Chem
. 2025 Mar;
PMID: 40079537
Protein asymmetry, while crucial for life, can arise from subtle stereoisomerization. However, a comprehensive understanding of the breadth and specificity of the whole stereoproteome (STEP) has been hindered by insufficient...
2.
Zhou H, Fu H, Shao X, Cai W
Int J Biol Macromol
. 2025 Feb;
304(Pt 2):140989.
PMID: 39952524
Mutations in the kinase domain of the epidermal growth factor receptor (EGFR), a critical biological macromolecule involved in cell growth and division, can lead to drug resistance in patients undergoing...
3.
Wang Y, Jin D, Ren L, Wang N, Jia Y, Zheng Z, et al.
J Am Chem Soc
. 2025 Feb;
147(7):5828-5838.
PMID: 39908231
Sialylation, a crucial yet labile protein modification, is increasingly recognized for its role in modulating protein structure, function, and stability. While the impact of oxidative stress on protein integrity is...
4.
Tian C, Liu X, Hao Y, Fu H, Shao X, Cai W
J Phys Chem B
. 2025 Jan;
129(5):1453-1461.
PMID: 39847609
PGLa, an antimicrobial peptide (AMP), primarily exerts its antibacterial effects by disrupting bacterial cell membrane integrity. Previous theoretical studies mainly focused on the binding mechanism of PGLa with membranes, while...
5.
Shao D, Zhang Z, Liu X, Fu H, Shao X, Cai W
J Chem Theory Comput
. 2024 Nov;
20(23):10393-10405.
PMID: 39601677
Collective variables (CVs) describing slow degrees of freedom (DOFs) in biomolecular assemblies are crucial for analyzing molecular dynamics trajectories, creating Markov models and performing CV-based enhanced sampling simulations. While time-lagged...
6.
Fu H, Zhou M, Chipot C, Cai W
J Phys Chem B
. 2024 Sep;
128(40):9706-9713.
PMID: 39321324
This tutorial is designed to help users overcome sampling challenges and improve computational efficiency in collective-variable (CV)-based enhanced-sampling, or importance-sampling, simulations. Toward this end, we introduce well-tempered metadynamics-extended adaptive biasing...
7.
Hao Y, Liu X, Fu H, Shao X, Cai W
Bioinformatics
. 2024 Aug;
40(8).
PMID: 39120878
Motivation: The emergence of drug-resistant pathogens represents a formidable challenge to global health. Using computational methods to identify the antibacterial peptides (ABPs), an alternative antimicrobial agent, has demonstrated advantages in...
8.
Bian H, Shao X, Cai W, Fu H
J Phys Chem B
. 2024 Apr;
128(15):3598-3604.
PMID: 38574232
We demonstrate that the binding affinity of a multichain protein-protein complex, insulin dimer, can be accurately predicted using a streamlined route of standard binding free-energy calculations. We find that chains...
9.
Hu Y, Wang Z, Fu H, Zhou C, Cai W, Shao X, et al.
Natl Sci Rev
. 2024 Feb;
11(3):nwae021.
PMID: 38410827
The cell nucleus is the main site for the storage and replication of genetic material, and the synthesis of substances in the nucleus is rhythmic, regular and strictly regulated by...
10.
Fu H, Bian H, Shao X, Cai W
J Phys Chem Lett
. 2024 Feb;
15(6):1774-1783.
PMID: 38329095
Enhanced-sampling algorithms relying on collective variables (CVs) are extensively employed to study complex (bio)chemical processes that are not amenable to brute-force molecular simulations. The selection of appropriate CVs characterizing the...