Computational Biology and Chemistry

Title Publication Date Language Citations
Editorial2023/06/01English
Conversion of fat to cellular fuel—Fatty acids β-oxidation model2023/06/01English
A comprehensive investigation regarding the clinical significance of ITGB4 in oral squamous cell carcinoma combining immunohistochemistry, RNA-seq, and microarray data2023/06/01English
Binding profile of a mixed-ligand silver(I) complex with DNA and Topoisomerase I2023/04/01English
Identification of oil palm cis-regulatory elements based on DNA free energy and single nucleotide polymorphism density2023/10/01English
An efficient new method of ytterbium(III) triflate catalysis approach to the synthesis of substituted pyrroles: DFT, ADMET, and molecular docking investigations2023/10/01English
Theoretical investigation of hydroxylated analogues of valinomycin as potassium transporter2023/10/01English
Antihyperlipidemic mechanisms of a formula containing Curcuma xanthorrhiza, Sechium edule, and Syzigium polyanthum: In silico and in vitro studies2023/08/01English
Non-homogeneous Poisson and renewal processes as spatial models for cancer mutation2023/10/01English
QM/MM study of N501 involved intermolecular interaction between SARS-CoV-2 receptor binding domain and antibody of human origin2023/02/01English
Microscopic model on indoor propagation of respiratory droplets2023/02/01English
Investigation of putative roles of smoking-associated salivary microbiome alterations on carcinogenesis by integrative in silico analysis2023/02/01English
Deciphering the role of the two metal–binding sites of DapE enzyme via metal substitution2023/04/01English
GlucoKinaseDB: A comprehensive, curated resource of glucokinase modulators for clinical and molecular research2023/04/01English
Computational analyses of the interactome between TNF and TNFR superfamilies2023/04/01English
POLAT: Protein function prediction based on soft mask graph network and residue-Label ATtentionEnglish
Synthesis cost-optimal targeted mutant protein librariesEnglish
Encoding the space of protein-protein binding interfaces by artificial intelligenceEnglish
Identification of novel CA IX inhibitor: Pharmacophore modeling, docking, DFT, and dynamic simulationEnglish
The role of the active site lysine residue on FAD reduction by NADPH in glutathione reductaseEnglish
In-silico screening and identification of glycomimetic as potential human sodium-glucose co-transporter 2 inhibitorEnglish
DeepOCR: A multi-species deep-learning framework for accurate identification of open chromatin regions in livestockEnglish
A metagenome-wide association study of gut microbiome in patients with AMD, ASD, RA, T2D & VKH diseasesEnglish
Differentiating stable and unstable protein using convolution neural network and molecular dynamics simulationsEnglish
Heterogeneous graph inference with range constrainted L2,1-collaborative matrix factorization for small molecule-miRNA association predictionEnglish
Exploring the role of coagulation-related genes in renal cell carcinoma: Implications for tumor microenvironment and prognostic biomarkersEnglish
Machine learning assisted methods for the identification of low toxicity inhibitors of Enoyl-Acyl Carrier Protein Reductase (InhA)English
SME-MFP: A novel spatiotemporal neural network with multiangle initialization embedding toward multifunctional peptides prediction2024/04/01English
N-heterocyclic carbene based Bi-nuclear organoselenium compounds impart a mild biocidal potential compared to their ligands: Synthesis, characterization, computational studies2023/12/01English
Impact of GSK199 and GSK106 binding on protein arginine deiminase IV stability and flexibility: A computational approach2023/12/01English