Application of Computational Techniques in Antibody Fc-Fused Molecule Design for Therapeutics
Authors
Collection
Biomolecular Modelling and Simulation
Computational modelling and simulation of biomolecular structure and interactions play a key role in linking bioinformatics and structural biology, addressing knowledge gaps between sequence, structure and function. Molecular biotechnology has greatly benefitted from computational insights about biochemical mechanisms, protein-ligand/protein/DNA/RNA complex interactions, structure-activity/function relationships and biomolecular design. This special issue welcomes both reviews and original research articles concerning topics, but not limited to: biomolecular simulation; in silico / de novo biomolecular design/optimization; structure-activity/function/property relationships; development of new computational methods/algorithms for the analyses of biomolecular structure, function and interactions.
Both invited and unsolicited manuscripts will be considered for this special issue.
Editors
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Yee Siew Choong, PhD, Universiti Sains Malaysia, Malaysia
Associate Professor in the Institute for Research in Molecular Medicine (INFORMM) at Universiti Sains Malaysia. Her primary fields of interest cover the protein modelling and simulation, de novo antibody design and in silico antibody optimization.
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Ricardo Mancera, PhD, FRSC, FRACI, Curtin University, Australia
Professor of Biophysical Chemistry and Computational Biophysics at Curtin University. His principal research interests are the characterization of the structure, function and interactions of proteins, nucleic acids and lipid membranes.
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Vannajan Sanghiran Lee, PhD, University of Malaya, Malaysia
Associate Professor in Drug Design and Development Research Group (DDDRG), Department of Chemistry at University of Malaya, Malaysia. Her primary fields of interest cover the biological modelling and molecular dynamics simulation.
Articles (21 in this collection)
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Effect of Force Field Resolution on Membrane Mechanical Response and Mechanoporation Damage under Deformation Simulations
Authors (first, second and last of 5)
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Intrinsically Disordered Kiwellin Protein-Like Effectors Target Plant Chloroplasts and are Extensively Present in Rust Fungi
Authors (first, second and last of 8)
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In Silico Analysis of a Candidate Multi-epitope Peptide Vaccine Against Human Brucellosis
Authors (first, second and last of 4)
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Template-Based Modelling of the Structure of Fungal Effector Proteins
Authors (first, second and last of 4)
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Computational Approaches for the Structure-Based Identification of Novel Inhibitors Targeting Nucleoid-Associated Proteins in Mycobacterium Tuberculosis
Authors (first, second and last of 5)
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Uncovering the Interaction Interface Between Harpin (Hpa1) and Rice Aquaporin (OsPIP1;3) Through Protein–Protein Docking: An In Silico Approach
Authors (first, second and last of 6)
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Identification of Pyrazole Derivatives of Usnic Acid as Novel Inhibitor of SARS-CoV-2 Main Protease Through Virtual Screening Approaches
Authors (first, second and last of 8)
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Docking and Molecular Dynamics Simulation Revealed the Potential Inhibitory Activity of Amygdalin in Triple-Negative Breast Cancer Therapeutics Targeting the BRCT Domain of BARD1 Receptor
Authors (first, second and last of 4)
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In Silico Design and Experimental Validation of Novel Oxazole Derivatives Against Varicella zoster virus
Authors (first, second and last of 10)
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Molecular Dynamics Simulations Reveal Novel Interacting Regions of Human Prion Protein to Brucella abortus Hsp60 Protein
Authors (first, second and last of 5)
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Dioxinodehydroeckol: A Potential Neuroprotective Marine Compound Identified by In Silico Screening for the Treatment and Management of Multiple Brain Disorders
Authors (first, second and last of 10)
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Structural Landscape of nsp Coding Genomic Regions of SARS-CoV-2-ssRNA Genome: A Structural Genomics Approach Toward Identification of Druggable Genome, Ligand-Binding Pockets, and Structure-Based Druggability
Authors (first, second and last of 6)
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Expression of a Copper Activated Xylanase in Yeast: Location of the His-Tag in the Protein Significantly Affects the Enzymatic Properties
Authors (first, second and last of 4)
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Proteome-Based Investigation Identified Potential Drug Repurposable Small Molecules Against Monkeypox Disease
Authors (first, second and last of 6)
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A Comprehensive Study to Unleash the Putative Inhibitors of Serotype2 of Dengue Virus: Insights from an In Silico Structure-Based Drug Discovery
Authors (first, second and last of 12)
