Volume 66, Issue 4

Search all Molecular Biotechnology articles

April 2024

Special Issue on Biomolecular Modelling and Simulation

Issue Editors:

Yee Siew Choong,
Ricardo L Mancera,
Vannajan Sanghiran Lee

22 articles in this issue

Special issue: Biomolecular Modelling and Simulation
Yee Siew Choong
Ricardo Mancera
Vannajan Sanghiran Lee
Editorial 10 February 2024 Pages: 567 - 567
Application of Computational Techniques in Antibody Fc-Fused Molecule Design for Therapeutics
Chong Lee Ng
Theam Soon Lim
Yee Siew Choong
Review Paper 24 September 2023 Pages: 568 - 581
Part of 1 collection:

Biomolecular Modelling and Simulation
Unraveling Bacterial Single-Stranded Sequence Specificities: Insights from Molecular Dynamics and MMPBSA Analysis of Oligonucleotide Probes
Teerapong Pirojsirikul
Vannajan Sanghiran Lee
Piyarat Nimmanpipug
Review Paper 19 February 2024 Pages: 582 - 591
Potent Dual Polymerase/Exonuclease Inhibitory Activities of Antioxidant Aminothiadiazoles Against the COVID-19 Omicron Virus: A Promising In Silico/In Vitro Repositioning Research Study
Amgad M. Rabie
Wafa A. Eltayb
Original Paper Open access 24 January 2023 Pages: 592 - 611
Part of 1 collection:

Biomolecular Modelling and Simulation
A Comprehensive Study to Unleash the Putative Inhibitors of Serotype2 of Dengue Virus: Insights from an In Silico Structure-Based Drug Discovery
Sajal Kumar Halder
Iqrar Ahmad
Md Sakib Hossen
Original Paper 28 October 2022 Pages: 612 - 625
Part of 1 collection:

Biomolecular Modelling and Simulation
Proteome-Based Investigation Identified Potential Drug Repurposable Small Molecules Against Monkeypox Disease
Arittra Bhattacharjee
Ishtiaque Ahammad
Md. Salimullah
Original Paper 10 November 2022 Pages: 626 - 640
Part of 1 collection:

Biomolecular Modelling and Simulation
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
Chiranjib Chakraborty
Manojit Bhattacharya
Sang-Soo Lee
Original Paper 04 December 2022 Pages: 641 - 662
Part of 1 collection:

Biomolecular Modelling and Simulation
Dioxinodehydroeckol: A Potential Neuroprotective Marine Compound Identified by In Silico Screening for the Treatment and Management of Multiple Brain Disorders
Faizan Ahmad
Punya Sachdeva
Mohammad Khalid
Original Paper 13 December 2022 Pages: 663 - 686
Part of 1 collection:

Biomolecular Modelling and Simulation
Molecular Dynamics Simulations Reveal Novel Interacting Regions of Human Prion Protein to Brucella abortus Hsp60 Protein
Hoang-Anh Le-Dao
Thuan-Thien Dinh
Hieu Tran-Van
Original Paper 12 January 2023 Pages: 687 - 695
Part of 1 collection:

Biomolecular Modelling and Simulation
Identification of Pyrazole Derivatives of Usnic Acid as Novel Inhibitor of SARS-CoV-2 Main Protease Through Virtual Screening Approaches
Miah Roney
Gagandeep Singh
Saiful Nizam Tajuddin
Original Paper 08 February 2023 Pages: 696 - 706
Part of 1 collection:

Biomolecular Modelling and Simulation
In Silico Design and Experimental Validation of Novel Oxazole Derivatives Against Varicella zoster virus
Vasyl Kovalishyn
Oleksandr Severin
Volodymyr Brovarets
Original Paper 29 January 2023 Pages: 707 - 717
Part of 1 collection:

Biomolecular Modelling and Simulation
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
Prarthana Chatterjee
Rohit Karn
Satarupa Banerjee
Original Paper 03 February 2023 Pages: 718 - 736
Part of 1 collection:

Biomolecular Modelling and Simulation
Scaffold Hopping and Screening for Potent Small Molecule Agonists for GRP94: Implications to Alleviate ER Stress-Associated Pathogenesis
Shoufia Jabeen Mubarak
Surabhi Gupta
Hemamalini Vedagiri
Original Paper 10 February 2023 Pages: 737 - 755
Part of 1 collection:

Biomolecular Modelling and Simulation
Uncovering the Interaction Interface Between Harpin (Hpa1) and Rice Aquaporin (OsPIP1;3) Through Protein–Protein Docking: An In Silico Approach
Jaimini Patoliya
Khushali Thaker
Rushikesh Joshi
Original Paper 20 February 2023 Pages: 756 - 768
Part of 1 collection:

Biomolecular Modelling and Simulation
In Silico Analysis of a Candidate Multi-epitope Peptide Vaccine Against Human Brucellosis
Zahra Yazdani
Alireza Rafiei
Saeid Abediankenari
Original Paper 20 March 2023 Pages: 769 - 783
Part of 1 collection:

Biomolecular Modelling and Simulation
Template-Based Modelling of the Structure of Fungal Effector Proteins
Lina Rozano
Darcy A. B. Jones
Ricardo L. Mancera
Original Paper Open access 20 March 2023 Pages: 784 - 813
Part of 1 collection:

Biomolecular Modelling and Simulation
Computational Approaches for the Structure-Based Identification of Novel Inhibitors Targeting Nucleoid-Associated Proteins in Mycobacterium Tuberculosis
Sunita
Nirjara Singhvi
Pratyoosh Shukla
Original Paper 13 March 2023 Pages: 814 - 823
Part of 1 collection:

Biomolecular Modelling and Simulation
Traversing DNA-Protein Interactions Between Mesophilic and Thermophilic Bacteria: Implications from Their Cold Shock Response
Alankar Roy
Sujay Ray
Original Paper 11 March 2023 Pages: 824 - 844
Part of 1 collection:

Biomolecular Modelling and Simulation
Intrinsically Disordered Kiwellin Protein-Like Effectors Target Plant Chloroplasts and are Extensively Present in Rust Fungi
Rajdeep Jaswal
Sivasubramanian Rajarammohan
Tilak Raj Sharma
Original Paper 31 March 2023 Pages: 845 - 864
Part of 1 collection:

Biomolecular Modelling and Simulation
Effect of Force Field Resolution on Membrane Mechanical Response and Mechanoporation Damage under Deformation Simulations
Anh T. N. Vo
Michael A. Murphy
Tonya W. Stone
Original Paper 04 April 2023 Pages: 865 - 875
Part of 1 collection:

Biomolecular Modelling and Simulation
Structure-Based Virtual Screening and Discovery of New Bi-functional DAPK1 Inhibitors
Priti Talwar
Pratibha Singh
Palaniyandi Ravanan
Original Paper 23 June 2023 Pages: 876 - 901
Part of 1 collection:

Biomolecular Modelling and Simulation
Gibberellin 2-Oxidases in Potato (Solanum tuberosum L.): Cloning, Characterization, In Silico Analysis and Molecular Docking
Yadveer Kaur
Niranjan Das
Original Paper 16 April 2023 Pages: 902 - 917
Part of 1 collection:

Biomolecular Modelling and Simulation

Volume 66, Issue 4

Special issue: Biomolecular Modelling and Simulation

Application of Computational Techniques in Antibody Fc-Fused Molecule Design for Therapeutics

Unraveling Bacterial Single-Stranded Sequence Specificities: Insights from Molecular Dynamics and MMPBSA Analysis of Oligonucleotide Probes

Potent Dual Polymerase/Exonuclease Inhibitory Activities of Antioxidant Aminothiadiazoles Against the COVID-19 Omicron Virus: A Promising In Silico/In Vitro Repositioning Research Study

A Comprehensive Study to Unleash the Putative Inhibitors of Serotype2 of Dengue Virus: Insights from an In Silico Structure-Based Drug Discovery

Proteome-Based Investigation Identified Potential Drug Repurposable Small Molecules Against Monkeypox Disease

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

Dioxinodehydroeckol: A Potential Neuroprotective Marine Compound Identified by In Silico Screening for the Treatment and Management of Multiple Brain Disorders

Molecular Dynamics Simulations Reveal Novel Interacting Regions of Human Prion Protein to Brucella abortus Hsp60 Protein

Identification of Pyrazole Derivatives of Usnic Acid as Novel Inhibitor of SARS-CoV-2 Main Protease Through Virtual Screening Approaches

In Silico Design and Experimental Validation of Novel Oxazole Derivatives Against Varicella zoster virus

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

Scaffold Hopping and Screening for Potent Small Molecule Agonists for GRP94: Implications to Alleviate ER Stress-Associated Pathogenesis

Uncovering the Interaction Interface Between Harpin (Hpa1) and Rice Aquaporin (OsPIP1;3) Through Protein–Protein Docking: An In Silico Approach

In Silico Analysis of a Candidate Multi-epitope Peptide Vaccine Against Human Brucellosis

Template-Based Modelling of the Structure of Fungal Effector Proteins

Computational Approaches for the Structure-Based Identification of Novel Inhibitors Targeting Nucleoid-Associated Proteins in Mycobacterium Tuberculosis

Traversing DNA-Protein Interactions Between Mesophilic and Thermophilic Bacteria: Implications from Their Cold Shock Response

Intrinsically Disordered Kiwellin Protein-Like Effectors Target Plant Chloroplasts and are Extensively Present in Rust Fungi

Effect of Force Field Resolution on Membrane Mechanical Response and Mechanoporation Damage under Deformation Simulations

Structure-Based Virtual Screening and Discovery of New Bi-functional DAPK1 Inhibitors

Gibberellin 2-Oxidases in Potato (Solanum tuberosum L.): Cloning, Characterization, In Silico Analysis and Molecular Docking

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