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Molecular dynamics

RETRACTED: Abetting host immune response by inhibiting rhipicephalus sanguineus Evasin-1: An in silico approach

Melvin A. Castrosanto, Nobendu Mukerjee, Ana Rose Ramos, Swastika Maitra, John Julius P. Manuben, Padmashree Das, Sumira Malik, Mohammad Mehedi Hasan, Athanasios Alexiou, Abhijit Dey, Mohammad Amjad Kamal, Nada H. Aljarba, Saad Alkahtani, Arabinda Ghosh

published 13 Sep 2022

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Design and development of a self-assembling protein nanoparticle displaying PfHAP2 antigenic determinants recognized by natural acquired antibodies

Farhad Zahedi, Akram Abouie Mehrizi, Soroush Sardari, Iran Alemzadeh

published 12 Sep 2022

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Combination of ligand and structure based virtual screening approaches for the discovery of potential PARP1 inhibitors

Mohammad M. Al-Sanea, Garri Chilingaryan, Narek Abelyan, Michael Mamikonyan, Hayk Gasparyan, Sargis Hovhannisyan, Abdelrahman Hamdi, Ahmed R. Ali, Samy Selim, Ahmed A. B. Mohamed

published 12 Sep 2022

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Design of a novel multi-epitope vaccine candidate against hepatitis C virus using structural and nonstructural proteins: An immunoinformatics approach

Esmaeil Behmard, Hussein T. Abdulabbas, Saade Abdalkareem Jasim, Sohrab Najafipour, Abdolmajid Ghasemian, Akbar Farjadfar, Ebrahim Barzegari, Amin Kouhpayeh, Parviz Abdolmaleki

published 30 Aug 2022

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Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors

Afolabi J. Owoloye, Funmilayo C. Ligali, Ojochenemi A. Enejoh, Adesola Z. Musa, Oluwagbemiga Aina, Emmanuel T. Idowu, Kolapo M. Oyebola

published 26 Aug 2022

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Decoding molecular recognition of inhibitors targeting HDAC2 via molecular dynamics simulations and configurational entropy estimation

Suriya Tateing, Nuttee Suree

published 18 Aug 2022

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Screening of drug candidates against Endothelin-1 to treat hypertension using computational based approaches: Molecular docking and dynamics simulation

Israr Fatima, Hamza Ihsan, Muhammad Shareef Masoud, Saeeda Kalsoom, Sidra Aslam, Abdur Rehman, Usman Ali Ashfaq, Muhammad Qasim

published 18 Aug 2022

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A humanized nanobody phage display library yields potent binders of SARS CoV-2 spike

Ying Fu, Juliana da Fonseca Rezende e Mello, Bryan D. Fleming, Alex Renn, Catherine Z. Chen, Xin Hu, Miao Xu, Kirill Gorshkov, Quinlin Hanson, Wei Zheng, Emily M. Lee, Lalith Perera, Robert Petrovich, Manisha Pradhan, Richard T. Eastman, Zina Itkin, Thomas B. Stanley, Allen Hsu, Venkata Dandey, Kedar Sharma, William Gillette, Troy Taylor, Nitya Ramakrishnan, Shelley Perkins, Dominic Esposito, Eunkeu Oh, Kimihiro Susumu, Mason Wolak, Marc Ferrer, Matthew D. Hall, Mario J. Borgnia, Anton Simeonov

published 10 Aug 2022

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The bending rigidity of the red blood cell cytoplasmic membrane

Sebastian Himbert, Angelo D’Alessandro, Syed M. Qadri, Michael J. Majcher, Todd Hoare, William P. Sheffield, Michihiro Nagao, John F. Nagle, Maikel C. Rheinstädter

published 01 Aug 2022

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Urtica dioica Agglutinin: A plant protein candidate for inhibition of SARS-COV-2 receptor-binding domain for control of Covid19 Infection

Fatemeh Sabzian-Molaei, Mohammad Ali Nasiri Khalili, Mohammad Sabzian-Molaei, Hosein Shahsavarani, Alireza Fattah Pour, Ahmad Molaei Rad, Amin Hadi

published 28 Jul 2022

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‘Mechanistic insights into 5-lipoxygenase inhibition by active principles derived from essential oils of Curcuma species: Molecular docking, ADMET analysis and molecular dynamic simulation study

Ayushman Gadnayak, Budheswar Dehury, Ananya Nayak, Sudipta Jena, Ambika Sahoo, Pratap Chandra Panda, Asit Ray, Sanghamitra Nayak

published 22 Jul 2022

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Structural insights into the RNA interaction with Yam bean Mosaic virus (coat protein) from Pachyrhizus erosus using bioinformatics approach

Varsha Acharya, R. Arutselvan, Kalidas Pati, Ajaya Kumar Rout, Budheswar Dehury, V. B. S. Chauhan, M. Nedunchezhiyan

published 22 Jul 2022

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In silico investigation of Alsin RLD conformational dynamics and phosphoinositides binding mechanism

Marco Cannariato, Marcello Miceli, Marco Agostino Deriu

published 18 Jul 2022

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