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Afsha Khan, Mohamed Ahmed Bealy, Bandar Alharbi, Shama Khan, Salem Hussain Alharethi, Waleed Abu Al-Soud, Taj Mohammad, Md. Imtaiyaz Hassan, Nawaf Alshammari & Lamya Ahmed Al-Keridis. (2023) Discovering potential inhibitors of Raf proto-oncogene serine/threonine kinase 1: a virtual screening approach towards anticancer drug development. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-12.
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Krishnendu Bera. (2022) Binding and inhibitory effect of ravidasvir on 3CLpro of SARS-CoV‐2: a molecular docking, molecular dynamics and MM/PBSA approach. Journal of Biomolecular Structure and Dynamics 40:16, pages 7303-7310.
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Khadijeh Ahmadi, Alireza Farasat, Mosayeb Rostamian, Behrooz Johari & Hamid Madanchi. (2022) Enfuvirtide, an HIV-1 fusion inhibitor peptide, can act as a potent SARS-CoV-2 fusion inhibitor: an in silico drug repurposing study. Journal of Biomolecular Structure and Dynamics 40:12, pages 5566-5576.
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Mosayeb Rostamian, Alireza Farasat, Roya Chegene Lorestani, Fatemeh Nemati Zargaran, Keyghobad Ghadiri & Alisha Akya. (2022) Immunoinformatics and molecular dynamics studies to predict T-cell-specific epitopes of four Klebsiella pneumoniae fimbriae antigens. Journal of Biomolecular Structure and Dynamics 40:1, pages 166-176.
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Krishnendu Bera, V. S. Jeba Reeda, P. R. Babila, Dhurvas Chandrasekaran Dinesh, Jozef Hritz & T. Karthick. (2021) An in silico molecular dynamics simulation study on the inhibitors of SARS-CoV-2 proteases (3CLpro and PLpro) to combat COVID-19. Molecular Simulation 47:14, pages 1168-1184.
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Xiangyu Zhang, Jiangkun Yan, Hanxun Wang, Ying Wang, Jian Wang & Dongmei Zhao. (2021) Molecular docking, 3D-QSAR, and molecular dynamics simulations of thieno[3,2-b]pyrrole derivatives against anticancer targets of KDM1A/LSD1. Journal of Biomolecular Structure and Dynamics 39:4, pages 1189-1202.
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Hema Kanipakam, Kavita Sharma, Tashi Thinlas, Ghulam Mohammad & M. A. Qadar Pasha. (2021) Structural and functional alterations of nitric oxide synthase 3 due to missense variants associate with high-altitude pulmonary edema through dynamic study. Journal of Biomolecular Structure and Dynamics 39:1, pages 294-309.
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Pavithra K. Balasubramanian, Anand Balupuri, Swapnil P. Bhujbal & Seung Joo Cho. (2019) 3D-QSAR-aided design of potent c-Met inhibitors using molecular dynamics simulation and binding free energy calculation. Journal of Biomolecular Structure and Dynamics 37:8, pages 2165-2178.
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Vinita Mishra & Chandramani Pathak. (2019) Structural insights into pharmacophore-assisted in silico identification of protein–protein interaction inhibitors for inhibition of human toll-like receptor 4 – myeloid differentiation factor-2 (hTLR4−MD-2) complex. Journal of Biomolecular Structure and Dynamics 37:8, pages 1968-1991.
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Manoj Kumar Gupta, Ramakrishna Vadde, Ravindra Donde, Gayatri Gouda, Jitendra Kumar, Subhashree Nayak, Mayabini Jena & Lambodar Behera. (2019) Insights into the structure–function relationship of brown plant hopper resistance protein, Bph14 of rice plant: a computational structural biology approach. Journal of Biomolecular Structure and Dynamics 37:7, pages 1649-1665.
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Krishnendu Bera, Priyanka Rani, Gaurav Kishor, Shikha Agarwal, Antresh Kumar & Durg Vijay Singh. (2018) Structural elucidation of transmembrane domain zero (TMD0) of EcdL: A multidrug resistance-associated protein (MRP) family of ATP-binding cassette transporter protein revealed by atomistic simulation. Journal of Biomolecular Structure and Dynamics 36:11, pages 2938-2950.
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Isaiane Medeiros, Ana Júlia Felipe Camelo Aguiar, Wendjilla Medeiros Fortunato, Ana Francisca Gomes Teixeira, Emilly Guedes Oliveira e Silva, Ingrid Wilza Leal Bezerra, Juliana Kelly da Silva Maia, Grasiela Piuvezam & Ana Heloneida de Araújo Morais. (2023) In silico structure-based design of peptides or proteins as therapeutic tools for obesity or diabetes mellitus: A protocol for systematic review and meta analysis. Medicine 102:15, pages e33514.
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Bharti Devi, Sumukh Satyanarayana Vasishta, Bhanuranjan Das, Anurag T. K. Baidya, Rahul Salmon Rampa, Manoj Kumar Mahapatra & Rajnish Kumar. (2023) Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential PTP1B inhibitors. Molecular Diversity.
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Hanin A. Bogari, Sameh S. Elhady, Khaled M. Darwish, Mohamed S. Refaey, Radi A. Mohamed, Reda F. A. Abdelhameed, Ahmad J. Almalki, Mohammed M. Aldurdunji, Manar O. Lashkar, Samah O. Alshehri, Rania T. Malatani, Koji Yamada & Amgad I. M. Khedr. (2023) Molecular and Biological Investigation of Isolated Marine Fungal Metabolites as Anticancer Agents: A Multi-Target Approach. Metabolites 13:2, pages 162.
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Nilima R. Das, Krishnendu Bera, Tripti Sharma, Alla P. Toropova, Andrey A. Toropov & P. Ganga Raju Achary. (2022) Computational approach for building QSAR models for inhibition of HIF-1A. Journal of the Indian Chemical Society 99:10, pages 100687.
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Jessica Georgina Filisola-Villaseñor, María E. Aranda-Barradas, Susana Patricia Miranda-Castro, Jessica Elena Mendieta-Wejebe, Amaranta Sarai Valdez Guerrero, Selene Amasis Guillen Castro, Macario Martínez Castillo, Feliciano Tamay-Cach & Samuel Álvarez-Almazán. (2022) Impact of Molecular Symmetry/Asymmetry on Insulin-Sensitizing Treatments for Type 2 Diabetes. Symmetry 14:6, pages 1240.
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Haigang Zhang, Chengji Zhao & Hui Na. (2022) PAEs Derivatives’ Design for Insulation: Integrated In-Silico Methods, Functional Assessment and Environmentally Friendly Molecular Modification. International Journal of Environmental Research and Public Health 19:6, pages 3232.
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Manasa B, Suman Manandhar, Gangadhar Hari, Keerthi Priya, Harish Kumar B & K. Sreedhara Ranganath Pai. (2021) Virtual structure-based docking, WaterMap, and molecular dynamics guided identification of the potential natural compounds as inhibitors of protein-tyrosine phosphatase 1B. Journal of Molecular Structure 1226, pages 129396.
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Haigang Zhang, Chengji Zhao & Hui Na. (2020) A Modified 3D-QSAR Model Based on Ideal Point Method and Its Application in the Molecular Modification of Plasticizers with Flame Retardancy and Eco-Friendliness. Polymers 12:9, pages 1942.
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Nematollah Gheibi, Mohamad Ghorbani, Hanifeh Shariatifar & Alireza Farasat. (2020) Effects of unsaturated fatty acids (Arachidonic/Oleic Acids) on stability and structural properties of Calprotectin using molecular docking and molecular dynamics simulation approach. PLOS ONE 15:3, pages e0230780.
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Nematollah Gheibi, Mohammad Ghorbani, Hanifeh Shariatifar & Alireza Farasat. (2019) In silico assessment of human Calprotectin subunits (S100A8/A9) in presence of sodium and calcium ions using Molecular Dynamics simulation approach. PLOS ONE 14:10, pages e0224095.
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Pavithra K. Balasubramanian, Yeongjoon Lee & Yangmee Kim. (2019) Identification of Ligand‐binding Hotspot Residues of CDK4 Using Molecular Docking and Molecular Dynamics Simulation. Bulletin of the Korean Chemical Society 40:10, pages 1025-1032.
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Pinki Yadav, Kashmiri Lal, Lokesh Kumar, Ashwani Kumar, Anil Kumar, Avijit K. Paul & Rajnish Kumar. (2018) Synthesis, crystal structure and antimicrobial potential of some fluorinated chalcone-1,2,3-triazole conjugates. European Journal of Medicinal Chemistry 155, pages 263-274.
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